Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief
10 : !> \author Jan Wilhelm
11 : !> \date 07.2023
12 : ! **************************************************************************************************
13 : MODULE post_scf_bandstructure_utils
14 : USE atomic_kind_types, ONLY: atomic_kind_type,&
15 : get_atomic_kind,&
16 : get_atomic_kind_set
17 : USE cell_types, ONLY: cell_type,&
18 : get_cell,&
19 : pbc
20 : USE cp_blacs_env, ONLY: cp_blacs_env_type
21 : USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale
22 : USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose
23 : USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
24 : cp_cfm_geeig_canon,&
25 : cp_cfm_heevd
26 : USE cp_cfm_types, ONLY: cp_cfm_create,&
27 : cp_cfm_get_info,&
28 : cp_cfm_release,&
29 : cp_cfm_set_all,&
30 : cp_cfm_to_cfm,&
31 : cp_cfm_to_fm,&
32 : cp_cfm_type,&
33 : cp_fm_to_cfm
34 : USE cp_control_types, ONLY: dft_control_type
35 : USE cp_dbcsr_api, ONLY: &
36 : dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, dbcsr_set, &
37 : dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric
38 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
39 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
40 : copy_fm_to_dbcsr,&
41 : dbcsr_allocate_matrix_set,&
42 : dbcsr_deallocate_matrix_set
43 : USE cp_files, ONLY: close_file,&
44 : open_file
45 : USE cp_fm_diag, ONLY: cp_fm_geeig_canon
46 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
47 : cp_fm_struct_release,&
48 : cp_fm_struct_type
49 : USE cp_fm_types, ONLY: cp_fm_create,&
50 : cp_fm_get_diag,&
51 : cp_fm_get_info,&
52 : cp_fm_release,&
53 : cp_fm_set_all,&
54 : cp_fm_to_fm,&
55 : cp_fm_type
56 : USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
57 : USE cp_parser_methods, ONLY: read_float_object
58 : USE input_constants, ONLY: int_ldos_z,&
59 : large_cell_Gamma,&
60 : large_cell_Gamma_ri_rs,&
61 : non_periodic_ri_rs,&
62 : small_cell_full_kp
63 : USE input_section_types, ONLY: section_vals_get,&
64 : section_vals_get_subs_vals,&
65 : section_vals_type,&
66 : section_vals_val_get
67 : USE kinds, ONLY: default_string_length,&
68 : dp,&
69 : max_line_length
70 : USE kpoint_methods, ONLY: kpoint_init_cell_index,&
71 : rskp_transform
72 : USE kpoint_types, ONLY: get_kpoint_info,&
73 : kpoint_create,&
74 : kpoint_type
75 : USE machine, ONLY: m_walltime
76 : USE mathconstants, ONLY: gaussi,&
77 : twopi,&
78 : z_one,&
79 : z_zero
80 : USE message_passing, ONLY: mp_para_env_type
81 : USE parallel_gemm_api, ONLY: parallel_gemm
82 : USE particle_types, ONLY: particle_type
83 : USE physcon, ONLY: angstrom,&
84 : evolt
85 : USE post_scf_bandstructure_types, ONLY: band_edges_type,&
86 : post_scf_bandstructure_type
87 : USE pw_env_types, ONLY: pw_env_get,&
88 : pw_env_type
89 : USE pw_pool_types, ONLY: pw_pool_type
90 : USE pw_types, ONLY: pw_c1d_gs_type,&
91 : pw_r3d_rs_type
92 : USE qs_collocate_density, ONLY: calculate_rho_elec
93 : USE qs_environment_types, ONLY: get_qs_env,&
94 : qs_environment_type
95 : USE qs_ks_types, ONLY: qs_ks_env_type
96 : USE qs_mo_types, ONLY: get_mo_set,&
97 : mo_set_type
98 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
99 : USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
100 : get_atom_index_from_basis_function_index
101 : USE scf_control_types, ONLY: scf_control_type
102 : USE soc_pseudopotential_methods, ONLY: V_SOC_xyz_from_pseudopotential,&
103 : remove_soc_outside_energy_window_mo
104 : USE soc_pseudopotential_utils, ONLY: add_cfm_submat,&
105 : add_dbcsr_submat,&
106 : cfm_add_on_diag,&
107 : create_cfm_double,&
108 : get_cfm_submat
109 : USE string_utilities, ONLY: uppercase
110 : #include "base/base_uses.f90"
111 :
112 : IMPLICIT NONE
113 :
114 : PRIVATE
115 :
116 : PUBLIC :: create_and_init_bs_env, &
117 : eval_bandstructure_properties, cfm_ikp_from_fm_Gamma, &
118 : MIC_contribution_from_ikp, compute_xkp, kpoint_init_cell_index_simple, &
119 : rsmat_to_kp, soc, get_VBM_CBM_bandgaps, get_all_VBM_CBM_bandgaps
120 :
121 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_utils'
122 :
123 : CONTAINS
124 :
125 : ! **************************************************************************************************
126 : !> \brief ...
127 : !> \param qs_env ...
128 : !> \param bs_env ...
129 : !> \param post_scf_bandstructure_section ...
130 : ! **************************************************************************************************
131 44 : SUBROUTINE create_and_init_bs_env(qs_env, bs_env, post_scf_bandstructure_section)
132 : TYPE(qs_environment_type), POINTER :: qs_env
133 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
134 : TYPE(section_vals_type), POINTER :: post_scf_bandstructure_section
135 :
136 : CHARACTER(LEN=*), PARAMETER :: routineN = 'create_and_init_bs_env'
137 :
138 : INTEGER :: handle
139 :
140 44 : CALL timeset(routineN, handle)
141 :
142 4312 : ALLOCATE (bs_env)
143 :
144 44 : CALL print_header(bs_env)
145 :
146 44 : CALL read_bandstructure_input_parameters(bs_env, post_scf_bandstructure_section, qs_env)
147 :
148 44 : CALL get_parameters_from_qs_env(qs_env, bs_env)
149 :
150 44 : CALL set_heuristic_parameters(bs_env)
151 :
152 78 : SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
153 : CASE (large_cell_Gamma, large_cell_Gamma_ri_rs, non_periodic_ri_rs)
154 :
155 34 : CALL setup_kpoints_DOS_large_cell_Gamma(qs_env, bs_env, bs_env%kpoints_DOS)
156 :
157 34 : CALL allocate_and_fill_fm_ks_fm_s(qs_env, bs_env)
158 :
159 34 : CALL diagonalize_ks_matrix(bs_env)
160 :
161 34 : CALL check_positive_definite_overlap_mat(bs_env, qs_env)
162 :
163 : CASE (small_cell_full_kp)
164 :
165 10 : CALL setup_kpoints_scf_desymm(qs_env, bs_env, bs_env%kpoints_scf_desymm, .TRUE.)
166 10 : CALL setup_kpoints_scf_desymm(qs_env, bs_env, bs_env%kpoints_scf_desymm_2, .FALSE.)
167 :
168 10 : CALL setup_kpoints_DOS_small_cell_full_kp(bs_env, bs_env%kpoints_DOS)
169 :
170 10 : CALL allocate_and_fill_fm_ks_fm_s(qs_env, bs_env)
171 :
172 54 : CALL compute_cfm_mo_coeff_kp_and_eigenval_scf_kp(qs_env, bs_env)
173 :
174 : END SELECT
175 :
176 44 : CALL timestop(handle)
177 :
178 44 : END SUBROUTINE create_and_init_bs_env
179 :
180 : ! **************************************************************************************************
181 : !> \brief ...
182 : !> \param bs_env ...
183 : !> \param bs_sec ...
184 : !> \param qs_env ...
185 : ! **************************************************************************************************
186 44 : SUBROUTINE read_bandstructure_input_parameters(bs_env, bs_sec, qs_env)
187 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
188 : TYPE(section_vals_type), POINTER :: bs_sec
189 : TYPE(qs_environment_type), POINTER :: qs_env
190 :
191 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_bandstructure_input_parameters'
192 :
193 : CHARACTER(LEN=default_string_length) :: ustr
194 : CHARACTER(LEN=default_string_length), &
195 44 : DIMENSION(:), POINTER :: string_ptr
196 : CHARACTER(LEN=max_line_length) :: error_msg
197 : INTEGER :: handle, i, ikp
198 : REAL(KIND=dp), DIMENSION(3) :: kpptr
199 : REAL(KIND=dp), DIMENSION(3, 3) :: cart_hmat
200 : TYPE(cell_type), POINTER :: cell
201 : TYPE(section_vals_type), POINTER :: dos_pdos_sec, floquet_sec, gw_sec, &
202 : kp_bs_sec, ldos_sec, soc_sec
203 :
204 44 : CALL timeset(routineN, handle)
205 44 : NULLIFY (cell)
206 44 : CALL get_qs_env(qs_env=qs_env, cell=cell)
207 572 : cart_hmat(:, :) = cell%hmat(:, :)
208 44 : IF (cell%input_cell_canonicalized) cart_hmat(:, :) = cell%input_hmat(:, :)
209 :
210 44 : NULLIFY (gw_sec)
211 44 : gw_sec => section_vals_get_subs_vals(bs_sec, "GW")
212 44 : CALL section_vals_get(gw_sec, explicit=bs_env%do_gw)
213 44 : CALL section_vals_val_get(gw_sec, "RI_RS", l_val=bs_env%do_gw_ri_rs)
214 :
215 44 : NULLIFY (soc_sec)
216 44 : soc_sec => section_vals_get_subs_vals(bs_sec, "SOC")
217 44 : CALL section_vals_get(soc_sec, explicit=bs_env%do_soc)
218 :
219 44 : CALL section_vals_val_get(soc_sec, "ENERGY_WINDOW", r_val=bs_env%energy_window_soc)
220 :
221 44 : NULLIFY (dos_pdos_sec)
222 44 : dos_pdos_sec => section_vals_get_subs_vals(bs_sec, "DOS")
223 44 : CALL section_vals_get(dos_pdos_sec, explicit=bs_env%do_dos_pdos)
224 :
225 44 : CALL section_vals_val_get(bs_sec, "DOS%KPOINTS", i_vals=bs_env%nkp_grid_DOS_input)
226 44 : CALL section_vals_val_get(bs_sec, "DOS%ENERGY_WINDOW", r_val=bs_env%energy_window_DOS)
227 44 : CALL section_vals_val_get(bs_sec, "DOS%ENERGY_STEP", r_val=bs_env%energy_step_DOS)
228 44 : CALL section_vals_val_get(bs_sec, "DOS%BROADENING", r_val=bs_env%broadening_DOS)
229 :
230 44 : NULLIFY (ldos_sec)
231 44 : ldos_sec => section_vals_get_subs_vals(bs_sec, "DOS%LDOS")
232 44 : CALL section_vals_get(ldos_sec, explicit=bs_env%do_ldos)
233 :
234 44 : CALL section_vals_val_get(ldos_sec, "INTEGRATION", i_val=bs_env%int_ldos_xyz)
235 44 : CALL section_vals_val_get(ldos_sec, "BIN_MESH", i_vals=bs_env%bin_mesh)
236 :
237 44 : NULLIFY (kp_bs_sec)
238 44 : kp_bs_sec => section_vals_get_subs_vals(bs_sec, "BANDSTRUCTURE_PATH")
239 44 : CALL section_vals_val_get(kp_bs_sec, "NPOINTS", i_val=bs_env%input_kp_bs_npoints)
240 44 : CALL section_vals_val_get(kp_bs_sec, "UNITS", c_val=ustr)
241 44 : CALL uppercase(ustr)
242 44 : CALL section_vals_val_get(kp_bs_sec, "SPECIAL_POINT", n_rep_val=bs_env%input_kp_bs_n_sp_pts)
243 :
244 44 : NULLIFY (floquet_sec)
245 44 : floquet_sec => section_vals_get_subs_vals(bs_sec, "FLOQUET")
246 44 : CALL section_vals_get(floquet_sec, explicit=bs_env%do_floquet)
247 44 : CALL section_vals_val_get(floquet_sec, "AMPLITUDE", r_val=bs_env%floquet_amplitude)
248 44 : CALL section_vals_val_get(floquet_sec, "FREQUENCY", r_val=bs_env%floquet_omega)
249 44 : CALL section_vals_val_get(floquet_sec, "POLARISATION", r_vals=bs_env%floquet_polarisation)
250 44 : CALL section_vals_val_get(floquet_sec, "PHASE_OFFSETS", r_vals=bs_env%floquet_phi)
251 44 : CALL section_vals_val_get(floquet_sec, "MAX_FLOQUET_INDEX", i_val=bs_env%max_floquet_index)
252 44 : CALL section_vals_val_get(floquet_sec, "EPS_FLOQUET", r_val=bs_env%eps_floquet)
253 44 : CALL section_vals_val_get(floquet_sec, "ENERGY_WINDOW", r_val=bs_env%energy_window_floquet)
254 44 : CALL section_vals_val_get(floquet_sec, "ENERGY_STEP", r_val=bs_env%energy_step_floquet)
255 44 : CALL section_vals_val_get(floquet_sec, "BROADENING", r_val=bs_env%broadening_floquet)
256 44 : CALL section_vals_val_get(floquet_sec, "FLOQUET_DOS_FILE_NAME", c_val=bs_env%floquet_dos_file)
257 44 : CALL section_vals_val_get(floquet_sec, "QUASI_ENERGIES_FILE_NAME", c_val=bs_env%floquet_qe_file)
258 :
259 : ! read special points for band structure
260 92 : ALLOCATE (bs_env%xkp_special(3, bs_env%input_kp_bs_n_sp_pts))
261 54 : DO ikp = 1, bs_env%input_kp_bs_n_sp_pts
262 10 : CALL section_vals_val_get(kp_bs_sec, "SPECIAL_POINT", i_rep_val=ikp, c_vals=string_ptr)
263 10 : CPASSERT(SIZE(string_ptr(:), 1) == 4)
264 40 : DO i = 1, 3
265 30 : CALL read_float_object(string_ptr(i + 1), kpptr(i), error_msg)
266 40 : IF (LEN_TRIM(error_msg) > 0) CPABORT(TRIM(error_msg))
267 : END DO
268 44 : SELECT CASE (ustr)
269 : CASE ("B_VECTOR")
270 40 : bs_env%xkp_special(1:3, ikp) = kpptr(1:3)
271 : CASE ("CART_ANGSTROM")
272 : bs_env%xkp_special(1:3, ikp) = (kpptr(1)*cart_hmat(1, 1:3) + &
273 : kpptr(2)*cart_hmat(2, 1:3) + &
274 0 : kpptr(3)*cart_hmat(3, 1:3))/twopi*angstrom
275 : CASE ("CART_BOHR")
276 : bs_env%xkp_special(1:3, ikp) = (kpptr(1)*cart_hmat(1, 1:3) + &
277 : kpptr(2)*cart_hmat(2, 1:3) + &
278 0 : kpptr(3)*cart_hmat(3, 1:3))/twopi
279 : CASE DEFAULT
280 10 : CPABORT("Unknown unit <"//TRIM(ustr)//"> specified for k-point definition")
281 : END SELECT
282 : END DO
283 :
284 44 : CALL timestop(handle)
285 :
286 44 : END SUBROUTINE read_bandstructure_input_parameters
287 :
288 : ! **************************************************************************************************
289 : !> \brief ...
290 : !> \param bs_env ...
291 : ! **************************************************************************************************
292 44 : SUBROUTINE print_header(bs_env)
293 :
294 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
295 :
296 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_header'
297 :
298 : INTEGER :: handle, u
299 :
300 44 : CALL timeset(routineN, handle)
301 :
302 44 : bs_env%unit_nr = cp_logger_get_default_io_unit()
303 :
304 44 : u = bs_env%unit_nr
305 :
306 44 : IF (u > 0) THEN
307 22 : WRITE (u, '(T2,A)') ' '
308 22 : WRITE (u, '(T2,A)') REPEAT('-', 79)
309 22 : WRITE (u, '(T2,A,A78)') '-', '-'
310 22 : WRITE (u, '(T2,A,A51,A27)') '-', 'BANDSTRUCTURE CALCULATION', '-'
311 22 : WRITE (u, '(T2,A,A78)') '-', '-'
312 22 : WRITE (u, '(T2,A)') REPEAT('-', 79)
313 22 : WRITE (u, '(T2,A)') ' '
314 : END IF
315 :
316 44 : CALL timestop(handle)
317 :
318 44 : END SUBROUTINE print_header
319 :
320 : ! **************************************************************************************************
321 : !> \brief ...
322 : !> \param qs_env ...
323 : !> \param bs_env ...
324 : !> \param kpoints ...
325 : ! **************************************************************************************************
326 34 : SUBROUTINE setup_kpoints_DOS_large_cell_Gamma(qs_env, bs_env, kpoints)
327 :
328 : TYPE(qs_environment_type), POINTER :: qs_env
329 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
330 : TYPE(kpoint_type), POINTER :: kpoints
331 :
332 : CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_kpoints_DOS_large_cell_Gamma'
333 :
334 : INTEGER :: handle, i_dim, i_kp_in_line, &
335 : i_special_kp, ikk, n_kp_in_line, &
336 : n_special_kp, nkp, nkp_only_bs, &
337 : nkp_only_DOS, u
338 : INTEGER, DIMENSION(3) :: nkp_grid, periodic
339 :
340 34 : CALL timeset(routineN, handle)
341 :
342 : ! routine adapted from mp2_integrals.F
343 34 : NULLIFY (kpoints)
344 34 : CALL kpoint_create(kpoints)
345 :
346 34 : kpoints%kp_scheme = "GENERAL"
347 :
348 34 : n_special_kp = bs_env%input_kp_bs_n_sp_pts
349 34 : n_kp_in_line = bs_env%input_kp_bs_npoints
350 :
351 136 : periodic(1:3) = bs_env%periodic(1:3)
352 :
353 136 : DO i_dim = 1, 3
354 :
355 102 : CPASSERT(periodic(i_dim) == 0 .OR. periodic(i_dim) == 1)
356 :
357 136 : IF (bs_env%nkp_grid_DOS_input(i_dim) < 0) THEN
358 84 : IF (periodic(i_dim) == 1) nkp_grid(i_dim) = 2
359 84 : IF (periodic(i_dim) == 0) nkp_grid(i_dim) = 1
360 : ELSE
361 18 : nkp_grid(i_dim) = bs_env%nkp_grid_DOS_input(i_dim)
362 : END IF
363 :
364 : END DO
365 :
366 : ! use the k <-> -k symmetry to reduce the number of kpoints
367 34 : IF (nkp_grid(1) > 1) THEN
368 4 : nkp_only_DOS = (nkp_grid(1) + 1)/2*nkp_grid(2)*nkp_grid(3)
369 30 : ELSE IF (nkp_grid(2) > 1) THEN
370 4 : nkp_only_DOS = nkp_grid(1)*(nkp_grid(2) + 1)/2*nkp_grid(3)
371 26 : ELSE IF (nkp_grid(3) > 1) THEN
372 2 : nkp_only_DOS = nkp_grid(1)*nkp_grid(2)*(nkp_grid(3) + 1)/2
373 : ELSE
374 24 : nkp_only_DOS = 1
375 : END IF
376 :
377 : ! we will compute the GW QP levels for all k's in the bandstructure path but also
378 : ! for all k-points from the SCF (e.g. for DOS or for self-consistent GW)
379 34 : IF (n_special_kp > 0) THEN
380 0 : nkp_only_bs = n_kp_in_line*(n_special_kp - 1) + 1
381 : ELSE
382 : nkp_only_bs = 0
383 : END IF
384 :
385 34 : nkp = nkp_only_DOS + nkp_only_bs
386 :
387 136 : kpoints%nkp_grid(1:3) = nkp_grid(1:3)
388 34 : kpoints%nkp = nkp
389 :
390 34 : bs_env%nkp_bs_and_DOS = nkp
391 34 : bs_env%nkp_only_bs = nkp_only_bs
392 34 : bs_env%nkp_only_DOS = nkp_only_DOS
393 :
394 170 : ALLOCATE (kpoints%xkp(3, nkp), kpoints%wkp(nkp))
395 76 : kpoints%wkp(1:nkp_only_DOS) = 1.0_dp/REAL(nkp_only_DOS, KIND=dp)
396 :
397 34 : CALL compute_xkp(kpoints%xkp, 1, nkp_only_DOS, nkp_grid)
398 :
399 34 : IF (n_special_kp > 0) THEN
400 0 : kpoints%xkp(1:3, nkp_only_DOS + 1) = bs_env%xkp_special(1:3, 1)
401 0 : ikk = nkp_only_DOS + 1
402 0 : DO i_special_kp = 2, n_special_kp
403 0 : DO i_kp_in_line = 1, n_kp_in_line
404 0 : ikk = ikk + 1
405 : kpoints%xkp(1:3, ikk) = bs_env%xkp_special(1:3, i_special_kp - 1) + &
406 : REAL(i_kp_in_line, KIND=dp)/REAL(n_kp_in_line, KIND=dp)* &
407 : (bs_env%xkp_special(1:3, i_special_kp) - &
408 0 : bs_env%xkp_special(1:3, i_special_kp - 1))
409 0 : kpoints%wkp(ikk) = 0.0_dp
410 : END DO
411 : END DO
412 : END IF
413 :
414 34 : CALL kpoint_init_cell_index_simple(kpoints, qs_env)
415 :
416 34 : u = bs_env%unit_nr
417 :
418 34 : IF (u > 0) THEN
419 17 : IF (nkp_only_bs > 0) THEN
420 : WRITE (u, FMT="(T2,1A,T77,I4)") &
421 0 : "Number of special k-points for the bandstructure", n_special_kp
422 0 : WRITE (u, FMT="(T2,1A,T77,I4)") "Number of k-points for the bandstructure", nkp
423 : WRITE (u, FMT="(T2,1A,T69,3I4)") &
424 0 : "K-point mesh for the density of states (DOS)", nkp_grid(1:3)
425 : ELSE
426 : WRITE (u, FMT="(T2,1A,T69,3I4)") &
427 17 : "K-point mesh for the density of states (DOS) and the self-energy", nkp_grid(1:3)
428 : END IF
429 : END IF
430 :
431 34 : CALL timestop(handle)
432 :
433 34 : END SUBROUTINE setup_kpoints_DOS_large_cell_Gamma
434 :
435 : ! **************************************************************************************************
436 : !> \brief ...
437 : !> \param qs_env ...
438 : !> \param bs_env ...
439 : !> \param kpoints ...
440 : !> \param do_print ...
441 : ! **************************************************************************************************
442 20 : SUBROUTINE setup_kpoints_scf_desymm(qs_env, bs_env, kpoints, do_print)
443 : TYPE(qs_environment_type), POINTER :: qs_env
444 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
445 : TYPE(kpoint_type), POINTER :: kpoints
446 :
447 : CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_kpoints_scf_desymm'
448 :
449 : INTEGER :: handle, i_cell_x, i_dim, img, j_cell_y, &
450 : k_cell_z, nimages, nkp, u
451 : INTEGER, DIMENSION(3) :: cell_grid, cixd, nkp_grid
452 : TYPE(kpoint_type), POINTER :: kpoints_scf
453 :
454 : LOGICAL:: do_print
455 :
456 20 : CALL timeset(routineN, handle)
457 :
458 20 : NULLIFY (kpoints)
459 20 : CALL kpoint_create(kpoints)
460 :
461 20 : CALL get_qs_env(qs_env=qs_env, kpoints=kpoints_scf)
462 :
463 80 : nkp_grid(1:3) = kpoints_scf%nkp_grid(1:3)
464 20 : nkp = nkp_grid(1)*nkp_grid(2)*nkp_grid(3)
465 :
466 : ! we need in periodic directions at least 4 k-points in the SCF
467 80 : DO i_dim = 1, 3
468 80 : IF (bs_env%periodic(i_dim) == 1) THEN
469 40 : CPASSERT(nkp_grid(i_dim) >= 4)
470 : END IF
471 : END DO
472 :
473 20 : kpoints%kp_scheme = "GENERAL"
474 80 : kpoints%nkp_grid(1:3) = nkp_grid(1:3)
475 20 : kpoints%nkp = nkp
476 20 : bs_env%nkp_scf_desymm = nkp
477 :
478 60 : ALLOCATE (kpoints%xkp(1:3, nkp))
479 20 : CALL compute_xkp(kpoints%xkp, 1, nkp, nkp_grid)
480 :
481 60 : ALLOCATE (kpoints%wkp(nkp))
482 340 : kpoints%wkp(:) = 1.0_dp/REAL(nkp, KIND=dp)
483 :
484 : ! for example 4x3x6 kpoint grid -> 3x3x5 cell grid because we need the same number of
485 : ! neighbor cells on both sides of the unit cell
486 80 : cell_grid(1:3) = nkp_grid(1:3) - MODULO(nkp_grid(1:3) + 1, 2)
487 :
488 : ! cell index: for example for x: from -n_x/2 to +n_x/2, n_x: number of cells in x direction
489 80 : cixd(1:3) = cell_grid(1:3)/2
490 :
491 20 : nimages = cell_grid(1)*cell_grid(2)*cell_grid(3)
492 :
493 20 : bs_env%nimages_scf_desymm = nimages
494 80 : bs_env%cell_grid_scf_desymm(1:3) = cell_grid(1:3)
495 :
496 20 : IF (ASSOCIATED(kpoints%index_to_cell)) DEALLOCATE (kpoints%index_to_cell)
497 20 : IF (ASSOCIATED(kpoints%cell_to_index)) DEALLOCATE (kpoints%cell_to_index)
498 :
499 100 : ALLOCATE (kpoints%cell_to_index(-cixd(1):cixd(1), -cixd(2):cixd(2), -cixd(3):cixd(3)))
500 60 : ALLOCATE (kpoints%index_to_cell(3, nimages))
501 :
502 20 : img = 0
503 56 : DO i_cell_x = -cixd(1), cixd(1)
504 164 : DO j_cell_y = -cixd(2), cixd(2)
505 324 : DO k_cell_z = -cixd(3), cixd(3)
506 180 : img = img + 1
507 180 : kpoints%cell_to_index(i_cell_x, j_cell_y, k_cell_z) = img
508 828 : kpoints%index_to_cell(1:3, img) = [i_cell_x, j_cell_y, k_cell_z]
509 : END DO
510 : END DO
511 : END DO
512 :
513 20 : u = bs_env%unit_nr
514 20 : IF (u > 0 .AND. do_print) THEN
515 5 : WRITE (u, FMT="(T2,A,I49)") "Number of cells for G, χ, W, Σ", nimages
516 : END IF
517 :
518 20 : CALL timestop(handle)
519 :
520 20 : END SUBROUTINE setup_kpoints_scf_desymm
521 :
522 : ! **************************************************************************************************
523 : !> \brief ...
524 : !> \param bs_env ...
525 : !> \param kpoints ...
526 : ! **************************************************************************************************
527 10 : SUBROUTINE setup_kpoints_DOS_small_cell_full_kp(bs_env, kpoints)
528 :
529 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
530 : TYPE(kpoint_type), POINTER :: kpoints
531 :
532 : CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_kpoints_DOS_small_cell_full_kp'
533 :
534 : INTEGER :: handle, i_kp_in_line, i_special_kp, ikk, &
535 : n_kp_in_line, n_special_kp, nkp, &
536 : nkp_only_bs, nkp_scf_desymm, u
537 :
538 10 : CALL timeset(routineN, handle)
539 :
540 : ! routine adapted from mp2_integrals.F
541 10 : NULLIFY (kpoints)
542 10 : CALL kpoint_create(kpoints)
543 :
544 10 : n_special_kp = bs_env%input_kp_bs_n_sp_pts
545 10 : n_kp_in_line = bs_env%input_kp_bs_npoints
546 10 : nkp_scf_desymm = bs_env%nkp_scf_desymm
547 :
548 : ! we will compute the GW QP levels for all k's in the bandstructure path but also
549 : ! for all k-points from the SCF (e.g. for DOS or for self-consistent GW)
550 10 : IF (n_special_kp > 0) THEN
551 4 : nkp_only_bs = n_kp_in_line*(n_special_kp - 1) + 1
552 : ELSE
553 : nkp_only_bs = 0
554 : END IF
555 10 : nkp = nkp_only_bs + nkp_scf_desymm
556 :
557 30 : ALLOCATE (kpoints%xkp(3, nkp))
558 30 : ALLOCATE (kpoints%wkp(nkp))
559 :
560 10 : kpoints%nkp = nkp
561 :
562 10 : bs_env%nkp_bs_and_DOS = nkp
563 10 : bs_env%nkp_only_bs = nkp_only_bs
564 10 : bs_env%nkp_only_DOS = nkp_scf_desymm
565 :
566 1300 : kpoints%xkp(1:3, 1:nkp_scf_desymm) = bs_env%kpoints_scf_desymm%xkp(1:3, 1:nkp_scf_desymm)
567 170 : kpoints%wkp(1:nkp_scf_desymm) = 1.0_dp/REAL(nkp_scf_desymm, KIND=dp)
568 :
569 10 : IF (n_special_kp > 0) THEN
570 32 : kpoints%xkp(1:3, nkp_scf_desymm + 1) = bs_env%xkp_special(1:3, 1)
571 4 : ikk = nkp_scf_desymm + 1
572 10 : DO i_special_kp = 2, n_special_kp
573 70 : DO i_kp_in_line = 1, n_kp_in_line
574 60 : ikk = ikk + 1
575 : kpoints%xkp(1:3, ikk) = bs_env%xkp_special(1:3, i_special_kp - 1) + &
576 : REAL(i_kp_in_line, KIND=dp)/REAL(n_kp_in_line, KIND=dp)* &
577 : (bs_env%xkp_special(1:3, i_special_kp) - &
578 480 : bs_env%xkp_special(1:3, i_special_kp - 1))
579 66 : kpoints%wkp(ikk) = 0.0_dp
580 : END DO
581 : END DO
582 : END IF
583 :
584 10 : IF (ASSOCIATED(kpoints%index_to_cell)) DEALLOCATE (kpoints%index_to_cell)
585 :
586 30 : ALLOCATE (kpoints%index_to_cell(3, bs_env%nimages_scf_desymm))
587 740 : kpoints%index_to_cell(:, :) = bs_env%kpoints_scf_desymm%index_to_cell(:, :)
588 :
589 10 : u = bs_env%unit_nr
590 :
591 10 : IF (u > 0) THEN
592 5 : WRITE (u, FMT="(T2,1A,T77,I4)") "Number of special k-points for the bandstructure", &
593 10 : n_special_kp
594 5 : WRITE (u, FMT="(T2,1A,T77,I4)") "Number of k-points for the bandstructure", nkp
595 : END IF
596 :
597 10 : CALL timestop(handle)
598 :
599 10 : END SUBROUTINE setup_kpoints_DOS_small_cell_full_kp
600 :
601 : ! **************************************************************************************************
602 : !> \brief ...
603 : !> \param qs_env ...
604 : !> \param bs_env ...
605 : ! **************************************************************************************************
606 10 : SUBROUTINE compute_cfm_mo_coeff_kp_and_eigenval_scf_kp(qs_env, bs_env)
607 : TYPE(qs_environment_type), POINTER :: qs_env
608 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
609 :
610 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_cfm_mo_coeff_kp_and_eigenval_scf_kp'
611 :
612 : INTEGER :: handle, ikp, ispin, nkp_bs_and_DOS
613 10 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_scf
614 : REAL(KIND=dp) :: CBM, VBM
615 : REAL(KIND=dp), DIMENSION(3) :: xkp
616 : TYPE(cp_cfm_type) :: cfm_ks, cfm_mos, cfm_s
617 10 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
618 : TYPE(kpoint_type), POINTER :: kpoints_scf
619 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
620 10 : POINTER :: sab_nl
621 :
622 10 : CALL timeset(routineN, handle)
623 :
624 : CALL get_qs_env(qs_env, &
625 : matrix_ks_kp=matrix_ks, &
626 : matrix_s_kp=matrix_s, &
627 10 : kpoints=kpoints_scf)
628 :
629 10 : NULLIFY (sab_nl)
630 10 : CALL get_kpoint_info(kpoints_scf, sab_nl=sab_nl, cell_to_index=cell_to_index_scf)
631 :
632 10 : CALL cp_cfm_create(cfm_ks, bs_env%cfm_work_mo%matrix_struct)
633 10 : CALL cp_cfm_create(cfm_s, bs_env%cfm_work_mo%matrix_struct)
634 10 : CALL cp_cfm_create(cfm_mos, bs_env%cfm_work_mo%matrix_struct)
635 :
636 : ! nkp_bs_and_DOS contains desymmetrized k-point mesh from SCF and k-points from GW bandstructure
637 10 : nkp_bs_and_DOS = bs_env%nkp_bs_and_DOS
638 :
639 50 : ALLOCATE (bs_env%eigenval_G0W0(bs_env%n_ao, nkp_bs_and_DOS, bs_env%n_spin))
640 50 : ALLOCATE (bs_env%eigenval_HF(bs_env%n_ao, nkp_bs_and_DOS, bs_env%n_spin))
641 274 : ALLOCATE (bs_env%cfm_mo_coeff_kp(nkp_bs_and_DOS, bs_env%n_spin))
642 274 : ALLOCATE (bs_env%cfm_ks_kp(nkp_bs_and_DOS, bs_env%n_spin))
643 254 : ALLOCATE (bs_env%cfm_s_kp(nkp_bs_and_DOS))
644 234 : DO ikp = 1, nkp_bs_and_DOS
645 448 : DO ispin = 1, bs_env%n_spin
646 224 : CALL cp_cfm_create(bs_env%cfm_mo_coeff_kp(ikp, ispin), bs_env%cfm_work_mo%matrix_struct)
647 448 : CALL cp_cfm_create(bs_env%cfm_ks_kp(ikp, ispin), bs_env%cfm_work_mo%matrix_struct)
648 : END DO
649 234 : CALL cp_cfm_create(bs_env%cfm_s_kp(ikp), bs_env%cfm_work_mo%matrix_struct)
650 : END DO
651 :
652 20 : DO ispin = 1, bs_env%n_spin
653 234 : DO ikp = 1, nkp_bs_and_DOS
654 :
655 896 : xkp(1:3) = bs_env%kpoints_DOS%xkp(1:3, ikp)
656 :
657 : ! h^KS^R -> h^KS(k)
658 224 : CALL rsmat_to_kp(matrix_ks, ispin, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_ks)
659 :
660 : ! S^R -> S(k)
661 224 : CALL rsmat_to_kp(matrix_s, 1, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_s)
662 :
663 : ! we store the complex KS matrix as fm matrix because the infrastructure for fm is
664 : ! much nicer compared to cfm
665 224 : CALL cp_cfm_to_cfm(cfm_ks, bs_env%cfm_ks_kp(ikp, ispin))
666 224 : CALL cp_cfm_to_cfm(cfm_s, bs_env%cfm_s_kp(ikp))
667 :
668 : ! Diagonalize KS-matrix via Rothaan-Hall equation:
669 : ! H^KS(k) C(k) = S(k) C(k) ε(k)
670 : CALL cp_cfm_geeig_canon(cfm_ks, cfm_s, cfm_mos, &
671 : bs_env%eigenval_scf(:, ikp, ispin), &
672 224 : bs_env%cfm_work_mo, bs_env%eps_eigval_mat_s)
673 :
674 : ! we store the complex MO coeff as fm matrix because the infrastructure for fm is
675 : ! much nicer compared to cfm
676 234 : CALL cp_cfm_to_cfm(cfm_mos, bs_env%cfm_mo_coeff_kp(ikp, ispin))
677 :
678 : END DO
679 :
680 234 : VBM = MAXVAL(bs_env%eigenval_scf(bs_env%n_occ(ispin), :, ispin))
681 234 : CBM = MINVAL(bs_env%eigenval_scf(bs_env%n_occ(ispin) + 1, :, ispin))
682 :
683 20 : bs_env%e_fermi(ispin) = 0.5_dp*(VBM + CBM)
684 :
685 : END DO
686 :
687 10 : CALL get_VBM_CBM_bandgaps(bs_env%band_edges_scf, bs_env%eigenval_scf, bs_env)
688 :
689 10 : CALL cp_cfm_release(cfm_ks)
690 10 : CALL cp_cfm_release(cfm_s)
691 10 : CALL cp_cfm_release(cfm_mos)
692 :
693 10 : CALL timestop(handle)
694 :
695 20 : END SUBROUTINE compute_cfm_mo_coeff_kp_and_eigenval_scf_kp
696 :
697 : ! **************************************************************************************************
698 : !> \brief ...
699 : !> \param mat_rs ...
700 : !> \param ispin ...
701 : !> \param xkp ...
702 : !> \param cell_to_index_scf ...
703 : !> \param sab_nl ...
704 : !> \param bs_env ...
705 : !> \param cfm_kp ...
706 : !> \param imag_rs_mat ...
707 : ! **************************************************************************************************
708 1208 : SUBROUTINE rsmat_to_kp(mat_rs, ispin, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_kp, imag_rs_mat)
709 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_rs
710 : INTEGER :: ispin
711 : REAL(KIND=dp), DIMENSION(3) :: xkp
712 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_scf
713 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
714 : POINTER :: sab_nl
715 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
716 : TYPE(cp_cfm_type) :: cfm_kp
717 : LOGICAL, OPTIONAL :: imag_rs_mat
718 :
719 : CHARACTER(LEN=*), PARAMETER :: routineN = 'rsmat_to_kp'
720 :
721 : INTEGER :: handle
722 : LOGICAL :: imag_rs_mat_private
723 : TYPE(dbcsr_type), POINTER :: cmat, nsmat, rmat
724 :
725 1208 : CALL timeset(routineN, handle)
726 :
727 1208 : ALLOCATE (rmat, cmat, nsmat)
728 :
729 1208 : imag_rs_mat_private = .FALSE.
730 1208 : IF (PRESENT(imag_rs_mat)) imag_rs_mat_private = imag_rs_mat
731 :
732 570 : IF (imag_rs_mat_private) THEN
733 570 : CALL dbcsr_create(rmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_antisymmetric)
734 570 : CALL dbcsr_create(cmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
735 : ELSE
736 638 : CALL dbcsr_create(rmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
737 638 : CALL dbcsr_create(cmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_antisymmetric)
738 : END IF
739 1208 : CALL dbcsr_create(nsmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_no_symmetry)
740 1208 : CALL cp_dbcsr_alloc_block_from_nbl(rmat, sab_nl)
741 1208 : CALL cp_dbcsr_alloc_block_from_nbl(cmat, sab_nl)
742 :
743 1208 : CALL dbcsr_set(rmat, 0.0_dp)
744 1208 : CALL dbcsr_set(cmat, 0.0_dp)
745 : CALL rskp_transform(rmatrix=rmat, cmatrix=cmat, rsmat=mat_rs, ispin=ispin, &
746 1208 : xkp=xkp, cell_to_index=cell_to_index_scf, sab_nl=sab_nl)
747 :
748 1208 : CALL dbcsr_desymmetrize(rmat, nsmat)
749 1208 : CALL copy_dbcsr_to_fm(nsmat, bs_env%fm_work_mo(1))
750 1208 : CALL dbcsr_desymmetrize(cmat, nsmat)
751 1208 : CALL copy_dbcsr_to_fm(nsmat, bs_env%fm_work_mo(2))
752 1208 : CALL cp_fm_to_cfm(bs_env%fm_work_mo(1), bs_env%fm_work_mo(2), cfm_kp)
753 :
754 1208 : CALL dbcsr_deallocate_matrix(rmat)
755 1208 : CALL dbcsr_deallocate_matrix(cmat)
756 1208 : CALL dbcsr_deallocate_matrix(nsmat)
757 :
758 1208 : CALL timestop(handle)
759 :
760 1208 : END SUBROUTINE rsmat_to_kp
761 :
762 : ! **************************************************************************************************
763 : !> \brief ...
764 : !> \param bs_env ...
765 : ! **************************************************************************************************
766 34 : SUBROUTINE diagonalize_ks_matrix(bs_env)
767 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
768 :
769 : CHARACTER(LEN=*), PARAMETER :: routineN = 'diagonalize_ks_matrix'
770 :
771 : INTEGER :: handle, ispin
772 : REAL(KIND=dp) :: CBM, VBM
773 :
774 34 : CALL timeset(routineN, handle)
775 :
776 136 : ALLOCATE (bs_env%eigenval_scf_Gamma(bs_env%n_ao, bs_env%n_spin))
777 :
778 74 : DO ispin = 1, bs_env%n_spin
779 :
780 : ! use work matrices because the matrices are overwritten in cp_fm_geeig_canon
781 40 : CALL cp_fm_to_fm(bs_env%fm_ks_Gamma(ispin), bs_env%fm_work_mo(1))
782 40 : CALL cp_fm_to_fm(bs_env%fm_s_Gamma, bs_env%fm_work_mo(2))
783 :
784 : ! diagonalize the Kohn-Sham matrix to obtain MO coefficients and SCF eigenvalues
785 : ! (at the Gamma-point)
786 : CALL cp_fm_geeig_canon(bs_env%fm_work_mo(1), &
787 : bs_env%fm_work_mo(2), &
788 : bs_env%fm_mo_coeff_Gamma(ispin), &
789 : bs_env%eigenval_scf_Gamma(:, ispin), &
790 : bs_env%fm_work_mo(3), &
791 40 : bs_env%eps_eigval_mat_s)
792 :
793 40 : VBM = bs_env%eigenval_scf_Gamma(bs_env%n_occ(ispin), ispin)
794 40 : CBM = bs_env%eigenval_scf_Gamma(bs_env%n_occ(ispin) + 1, ispin)
795 :
796 40 : bs_env%band_edges_scf_Gamma(ispin)%VBM = VBM
797 40 : bs_env%band_edges_scf_Gamma(ispin)%CBM = CBM
798 74 : bs_env%e_fermi(ispin) = 0.5_dp*(VBM + CBM)
799 :
800 : END DO
801 :
802 34 : CALL timestop(handle)
803 :
804 34 : END SUBROUTINE diagonalize_ks_matrix
805 :
806 : ! **************************************************************************************************
807 : !> \brief ...
808 : !> \param bs_env ...
809 : !> \param qs_env ...
810 : ! **************************************************************************************************
811 34 : SUBROUTINE check_positive_definite_overlap_mat(bs_env, qs_env)
812 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
813 : TYPE(qs_environment_type), POINTER :: qs_env
814 :
815 : CHARACTER(LEN=*), PARAMETER :: routineN = 'check_positive_definite_overlap_mat'
816 :
817 : INTEGER :: handle, ikp, info, u
818 : TYPE(cp_cfm_type) :: cfm_s_ikp
819 :
820 34 : CALL timeset(routineN, handle)
821 :
822 76 : DO ikp = 1, bs_env%kpoints_DOS%nkp
823 :
824 : ! get S_µν(k_i) from S_µν(k=0)
825 : CALL cfm_ikp_from_fm_Gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
826 42 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
827 :
828 : ! check whether S_µν(k_i) is positive definite
829 42 : CALL cp_cfm_cholesky_decompose(matrix=cfm_s_ikp, n=bs_env%n_ao, info_out=info)
830 :
831 : ! check if Cholesky decomposition failed (Cholesky decomposition only works for
832 : ! positive definite matrices
833 76 : IF (info /= 0) THEN
834 0 : u = bs_env%unit_nr
835 :
836 0 : IF (u > 0) THEN
837 0 : WRITE (u, FMT="(T2,A)") ""
838 : WRITE (u, FMT="(T2,A)") "ERROR: The Cholesky decomposition "// &
839 0 : "of the k-point overlap matrix failed. This is"
840 : WRITE (u, FMT="(T2,A)") "because the algorithm is "// &
841 0 : "only correct in the limit of large cells. The cell of "
842 : WRITE (u, FMT="(T2,A)") "the calculation is too small. "// &
843 0 : "Use MULTIPLE_UNIT_CELL to create a larger cell "
844 0 : WRITE (u, FMT="(T2,A)") "and to prevent this error."
845 : END IF
846 :
847 0 : CALL bs_env%para_env%sync()
848 0 : CPABORT("Please see information on the error above.")
849 :
850 : END IF ! Cholesky decomposition failed
851 :
852 : END DO ! ikp
853 :
854 34 : CALL cp_cfm_release(cfm_s_ikp)
855 :
856 34 : CALL timestop(handle)
857 :
858 34 : END SUBROUTINE check_positive_definite_overlap_mat
859 :
860 : ! **************************************************************************************************
861 : !> \brief ...
862 : !> \param qs_env ...
863 : !> \param bs_env ...
864 : ! **************************************************************************************************
865 88 : SUBROUTINE get_parameters_from_qs_env(qs_env, bs_env)
866 : TYPE(qs_environment_type), POINTER :: qs_env
867 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
868 :
869 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_parameters_from_qs_env'
870 :
871 : INTEGER :: color_sub, handle, homo, n_ao, n_atom, u
872 : INTEGER, DIMENSION(3) :: periodic
873 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
874 : TYPE(cell_type), POINTER :: cell
875 : TYPE(dft_control_type), POINTER :: dft_control
876 44 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
877 : TYPE(mp_para_env_type), POINTER :: para_env
878 44 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
879 : TYPE(scf_control_type), POINTER :: scf_control
880 : TYPE(section_vals_type), POINTER :: input
881 :
882 44 : CALL timeset(routineN, handle)
883 :
884 : CALL get_qs_env(qs_env, &
885 : dft_control=dft_control, &
886 : scf_control=scf_control, &
887 44 : mos=mos)
888 :
889 44 : bs_env%n_spin = dft_control%nspins
890 44 : IF (bs_env%n_spin == 1) bs_env%spin_degeneracy = 2.0_dp
891 44 : IF (bs_env%n_spin == 2) bs_env%spin_degeneracy = 1.0_dp
892 :
893 44 : CALL get_mo_set(mo_set=mos(1), nao=n_ao, homo=homo)
894 44 : bs_env%n_ao = n_ao
895 132 : bs_env%n_occ(1:2) = homo
896 132 : bs_env%n_vir(1:2) = n_ao - homo
897 :
898 44 : IF (bs_env%n_spin == 2) THEN
899 6 : CALL get_mo_set(mo_set=mos(2), homo=homo)
900 6 : bs_env%n_occ(2) = homo
901 6 : bs_env%n_vir(2) = n_ao - homo
902 : END IF
903 :
904 44 : bs_env%eps_eigval_mat_s = scf_control%eps_eigval
905 :
906 : ! get para_env from qs_env (bs_env%para_env is identical to para_env in qs_env)
907 44 : CALL get_qs_env(qs_env, para_env=para_env)
908 44 : color_sub = 0
909 44 : ALLOCATE (bs_env%para_env)
910 44 : CALL bs_env%para_env%from_split(para_env, color_sub)
911 :
912 44 : CALL get_qs_env(qs_env, particle_set=particle_set)
913 :
914 44 : n_atom = SIZE(particle_set)
915 44 : bs_env%n_atom = n_atom
916 :
917 44 : CALL get_qs_env(qs_env=qs_env, cell=cell)
918 44 : CALL get_cell(cell=cell, periodic=periodic, h=hmat)
919 176 : bs_env%periodic(1:3) = periodic(1:3)
920 572 : bs_env%hmat(1:3, 1:3) = hmat
921 44 : bs_env%nimages_scf = dft_control%nimages
922 44 : IF (dft_control%nimages == 1) THEN
923 34 : IF (bs_env%do_gw_ri_rs) THEN
924 40 : IF (ANY(periodic /= 0)) THEN
925 0 : bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma_ri_rs
926 : ELSE
927 10 : bs_env%small_cell_full_kp_or_large_cell_Gamma = non_periodic_ri_rs
928 : END IF
929 : ELSE
930 24 : bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma
931 : END IF
932 10 : ELSE IF (dft_control%nimages > 1) THEN
933 10 : IF (bs_env%do_gw_ri_rs) THEN
934 0 : CPABORT("RI-RS Not Implemented for K-point Calculations")
935 : ELSE
936 10 : bs_env%small_cell_full_kp_or_large_cell_Gamma = small_cell_full_kp
937 : END IF
938 : ELSE
939 0 : CPABORT("Wrong number of cells from DFT calculation.")
940 : END IF
941 :
942 44 : u = bs_env%unit_nr
943 :
944 : ! Marek : Get and save the rtp method
945 44 : CALL get_qs_env(qs_env=qs_env, input=input)
946 44 : CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%_SECTION_PARAMETERS_", i_val=bs_env%rtp_method)
947 :
948 44 : IF (u > 0) THEN
949 22 : WRITE (u, FMT="(T2,2A,T73,I8)") "Number of occupied molecular orbitals (MOs) ", &
950 44 : "= Number of occupied bands", homo
951 22 : WRITE (u, FMT="(T2,2A,T73,I8)") "Number of unoccupied (= virtual) MOs ", &
952 44 : "= Number of unoccupied bands", n_ao - homo
953 22 : WRITE (u, FMT="(T2,A,T73,I8)") "Number of Gaussian basis functions for MOs", n_ao
954 22 : IF (bs_env%small_cell_full_kp_or_large_cell_Gamma == small_cell_full_kp) THEN
955 5 : WRITE (u, FMT="(T2,2A,T73,I8)") "Number of cells considered in the DFT ", &
956 10 : "calculation", bs_env%nimages_scf
957 : END IF
958 : END IF
959 :
960 44 : CALL timestop(handle)
961 :
962 44 : END SUBROUTINE get_parameters_from_qs_env
963 :
964 : ! **************************************************************************************************
965 : !> \brief ...
966 : !> \param bs_env ...
967 : ! **************************************************************************************************
968 44 : SUBROUTINE set_heuristic_parameters(bs_env)
969 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
970 :
971 : CHARACTER(LEN=*), PARAMETER :: routineN = 'set_heuristic_parameters'
972 :
973 : INTEGER :: handle
974 :
975 44 : CALL timeset(routineN, handle)
976 :
977 44 : bs_env%n_bins_max_for_printing = 5000
978 :
979 44 : CALL timestop(handle)
980 :
981 44 : END SUBROUTINE set_heuristic_parameters
982 :
983 : ! **************************************************************************************************
984 : !> \brief ...
985 : !> \param qs_env ...
986 : !> \param bs_env ...
987 : ! **************************************************************************************************
988 44 : SUBROUTINE allocate_and_fill_fm_ks_fm_s(qs_env, bs_env)
989 : TYPE(qs_environment_type), POINTER :: qs_env
990 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
991 :
992 : CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_and_fill_fm_ks_fm_s'
993 :
994 : INTEGER :: handle, i_work, ispin
995 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
996 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
997 44 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
998 : TYPE(mp_para_env_type), POINTER :: para_env
999 :
1000 44 : CALL timeset(routineN, handle)
1001 :
1002 : CALL get_qs_env(qs_env, &
1003 : para_env=para_env, &
1004 : blacs_env=blacs_env, &
1005 : matrix_ks_kp=matrix_ks, &
1006 44 : matrix_s_kp=matrix_s)
1007 :
1008 44 : NULLIFY (fm_struct)
1009 : CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=bs_env%n_ao, &
1010 44 : ncol_global=bs_env%n_ao, para_env=para_env)
1011 :
1012 220 : DO i_work = 1, SIZE(bs_env%fm_work_mo)
1013 220 : CALL cp_fm_create(bs_env%fm_work_mo(i_work), fm_struct)
1014 : END DO
1015 :
1016 44 : CALL cp_cfm_create(bs_env%cfm_work_mo, fm_struct)
1017 44 : CALL cp_cfm_create(bs_env%cfm_work_mo_2, fm_struct)
1018 :
1019 44 : CALL cp_fm_create(bs_env%fm_s_Gamma, fm_struct)
1020 44 : CALL copy_dbcsr_to_fm(matrix_s(1, 1)%matrix, bs_env%fm_s_Gamma)
1021 :
1022 94 : DO ispin = 1, bs_env%n_spin
1023 50 : CALL cp_fm_create(bs_env%fm_ks_Gamma(ispin), fm_struct)
1024 50 : CALL copy_dbcsr_to_fm(matrix_ks(ispin, 1)%matrix, bs_env%fm_ks_Gamma(ispin))
1025 94 : CALL cp_fm_create(bs_env%fm_mo_coeff_Gamma(ispin), fm_struct)
1026 : END DO
1027 :
1028 44 : CALL cp_fm_struct_release(fm_struct)
1029 :
1030 44 : NULLIFY (bs_env%mat_ao_ao%matrix)
1031 44 : ALLOCATE (bs_env%mat_ao_ao%matrix)
1032 : CALL dbcsr_create(bs_env%mat_ao_ao%matrix, template=matrix_s(1, 1)%matrix, &
1033 44 : matrix_type=dbcsr_type_no_symmetry)
1034 :
1035 220 : ALLOCATE (bs_env%eigenval_scf(bs_env%n_ao, bs_env%nkp_bs_and_DOS, bs_env%n_spin))
1036 :
1037 44 : CALL timestop(handle)
1038 :
1039 44 : END SUBROUTINE allocate_and_fill_fm_ks_fm_s
1040 :
1041 : ! **************************************************************************************************
1042 : !> \brief ...
1043 : !> \param qs_env ...
1044 : !> \param bs_env ...
1045 : ! **************************************************************************************************
1046 44 : SUBROUTINE eval_bandstructure_properties(qs_env, bs_env)
1047 : TYPE(qs_environment_type), POINTER :: qs_env
1048 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1049 :
1050 : CHARACTER(LEN=*), PARAMETER :: routineN = 'eval_bandstructure_properties'
1051 :
1052 : INTEGER :: handle, homo, homo_1, homo_2, &
1053 : homo_spinor, ikp, ikp_for_file, ispin, &
1054 : n_ao, n_E, nkind, nkp
1055 : LOGICAL :: is_bandstruc_kpoint, print_DOS_kpoints, &
1056 : print_ikp
1057 : REAL(KIND=dp) :: broadening, E_max, E_max_G0W0, E_min, &
1058 : E_min_G0W0, E_total_window, &
1059 : energy_step_DOS, energy_window_DOS, t1
1060 44 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: DOS_G0W0, DOS_G0W0_SOC, DOS_scf, DOS_scf_SOC, &
1061 44 : eigenval, eigenval_spinor, eigenval_spinor_G0W0, eigenval_spinor_no_SOC
1062 44 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: PDOS_G0W0, PDOS_G0W0_SOC, PDOS_scf, &
1063 44 : PDOS_scf_SOC, proj_mo_on_kind
1064 44 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: LDOS_G0W0_2d, LDOS_scf_2d, &
1065 44 : LDOS_scf_2d_SOC
1066 : TYPE(band_edges_type) :: band_edges_G0W0, band_edges_G0W0_SOC, &
1067 : band_edges_scf, band_edges_scf_guess, &
1068 : band_edges_scf_SOC
1069 : TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_ks_ikp_spinor, cfm_mos_ikp_spinor, cfm_s_ikp, &
1070 : cfm_s_ikp_copy, cfm_s_ikp_spinor, cfm_s_ikp_spinor_copy, cfm_SOC_ikp_spinor, &
1071 : cfm_spinor_wf_ikp, cfm_work_ikp, cfm_work_ikp_spinor
1072 132 : TYPE(cp_cfm_type), DIMENSION(2) :: cfm_mos_ikp
1073 :
1074 44 : CALL timeset(routineN, handle)
1075 :
1076 44 : n_ao = bs_env%n_ao
1077 :
1078 44 : energy_window_DOS = bs_env%energy_window_DOS
1079 44 : energy_step_DOS = bs_env%energy_step_DOS
1080 44 : broadening = bs_env%broadening_DOS
1081 :
1082 : ! if we have done GW or a full kpoint SCF, we already have the band edges
1083 44 : IF (bs_env%do_gw .OR. &
1084 : bs_env%small_cell_full_kp_or_large_cell_Gamma == small_cell_full_kp) THEN
1085 44 : band_edges_scf = bs_env%band_edges_scf
1086 44 : band_edges_scf_guess = band_edges_scf
1087 : ELSE
1088 :
1089 0 : IF (bs_env%n_spin == 1) THEN
1090 0 : homo = bs_env%n_occ(1)
1091 0 : band_edges_scf_guess%VBM = bs_env%eigenval_scf_Gamma(homo, 1)
1092 0 : band_edges_scf_guess%CBM = bs_env%eigenval_scf_Gamma(homo + 1, 1)
1093 : ELSE
1094 0 : homo_1 = bs_env%n_occ(1)
1095 0 : homo_2 = bs_env%n_occ(2)
1096 : band_edges_scf_guess%VBM = MAX(bs_env%eigenval_scf_Gamma(homo_1, 1), &
1097 0 : bs_env%eigenval_scf_Gamma(homo_2, 2))
1098 : band_edges_scf_guess%CBM = MIN(bs_env%eigenval_scf_Gamma(homo_1 + 1, 1), &
1099 0 : bs_env%eigenval_scf_Gamma(homo_2 + 1, 2))
1100 : END IF
1101 :
1102 : ! initialization
1103 0 : band_edges_scf%VBM = -1000.0_dp
1104 0 : band_edges_scf%CBM = 1000.0_dp
1105 0 : band_edges_scf%DBG = 1000.0_dp
1106 : END IF
1107 :
1108 44 : E_min = band_edges_scf_guess%VBM - 0.5_dp*energy_window_DOS
1109 44 : E_max = band_edges_scf_guess%CBM + 0.5_dp*energy_window_DOS
1110 :
1111 44 : IF (bs_env%do_gw) THEN
1112 42 : band_edges_G0W0 = bs_env%band_edges_G0W0
1113 42 : E_min_G0W0 = band_edges_G0W0%VBM - 0.5_dp*energy_window_DOS
1114 42 : E_max_G0W0 = band_edges_G0W0%CBM + 0.5_dp*energy_window_DOS
1115 42 : E_min = MIN(E_min, E_min_G0W0)
1116 42 : E_max = MAX(E_max, E_max_G0W0)
1117 : END IF
1118 :
1119 44 : E_total_window = E_max - E_min
1120 :
1121 44 : n_E = INT(E_total_window/energy_step_DOS)
1122 :
1123 44 : CALL get_qs_env(qs_env, nkind=nkind)
1124 :
1125 176 : ALLOCATE (proj_mo_on_kind(n_ao, nkind))
1126 44 : proj_mo_on_kind(:, :) = 0.0_dp
1127 :
1128 132 : ALLOCATE (eigenval(n_ao))
1129 132 : ALLOCATE (eigenval_spinor(2*n_ao))
1130 88 : ALLOCATE (eigenval_spinor_no_SOC(2*n_ao))
1131 88 : ALLOCATE (eigenval_spinor_G0W0(2*n_ao))
1132 :
1133 44 : IF (bs_env%do_dos_pdos) THEN
1134 :
1135 36 : ALLOCATE (DOS_scf(n_E))
1136 12 : DOS_scf(:) = 0.0_dp
1137 48 : ALLOCATE (PDOS_scf(n_E, nkind))
1138 12 : PDOS_scf(:, :) = 0.0_dp
1139 :
1140 12 : IF (bs_env%do_soc) THEN
1141 :
1142 16 : ALLOCATE (DOS_scf_SOC(n_E))
1143 8 : DOS_scf_SOC(:) = 0.0_dp
1144 24 : ALLOCATE (PDOS_scf_SOC(n_E, nkind))
1145 8 : PDOS_scf_SOC(:, :) = 0.0_dp
1146 :
1147 : END IF
1148 :
1149 12 : IF (bs_env%do_gw) THEN
1150 :
1151 24 : ALLOCATE (DOS_G0W0(n_E))
1152 12 : DOS_G0W0(:) = 0.0_dp
1153 36 : ALLOCATE (PDOS_G0W0(n_E, nkind))
1154 12 : PDOS_G0W0(:, :) = 0.0_dp
1155 :
1156 12 : IF (bs_env%do_soc) THEN
1157 :
1158 16 : ALLOCATE (DOS_G0W0_SOC(n_E))
1159 8 : DOS_G0W0_SOC(:) = 0.0_dp
1160 24 : ALLOCATE (PDOS_G0W0_SOC(n_E, nkind))
1161 8 : PDOS_G0W0_SOC(:, :) = 0.0_dp
1162 :
1163 : END IF
1164 : END IF
1165 : END IF
1166 :
1167 44 : CALL cp_cfm_create(cfm_mos_ikp(1), bs_env%fm_ks_Gamma(1)%matrix_struct)
1168 44 : CALL cp_cfm_create(cfm_mos_ikp(2), bs_env%fm_ks_Gamma(1)%matrix_struct)
1169 44 : CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_ks_Gamma(1)%matrix_struct)
1170 44 : CALL cp_cfm_create(cfm_s_ikp_copy, bs_env%fm_ks_Gamma(1)%matrix_struct)
1171 :
1172 44 : IF (bs_env%do_soc) THEN
1173 :
1174 14 : CALL cp_cfm_create(cfm_mos_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1175 14 : CALL cp_cfm_create(cfm_work_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1176 14 : CALL cp_cfm_create(cfm_s_ikp_spinor_copy, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1177 14 : CALL cp_cfm_create(cfm_ks_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1178 14 : CALL cp_cfm_create(cfm_SOC_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1179 14 : CALL cp_cfm_create(cfm_s_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1180 14 : CALL cp_cfm_create(cfm_spinor_wf_ikp, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1181 :
1182 14 : homo_spinor = bs_env%n_occ(1) + bs_env%n_occ(bs_env%n_spin)
1183 :
1184 14 : band_edges_scf_SOC%VBM = -1000.0_dp
1185 14 : band_edges_scf_SOC%CBM = 1000.0_dp
1186 14 : band_edges_scf_SOC%DBG = 1000.0_dp
1187 :
1188 14 : IF (bs_env%do_gw) THEN
1189 14 : band_edges_G0W0_SOC%VBM = -1000.0_dp
1190 14 : band_edges_G0W0_SOC%CBM = 1000.0_dp
1191 14 : band_edges_G0W0_SOC%DBG = 1000.0_dp
1192 : END IF
1193 :
1194 14 : IF (bs_env%unit_nr > 0) THEN
1195 7 : WRITE (bs_env%unit_nr, '(A)') ''
1196 7 : WRITE (bs_env%unit_nr, '(T2,A,F43.1,A)') 'SOC requested, SOC energy window:', &
1197 14 : bs_env%energy_window_soc*evolt, ' eV'
1198 : END IF
1199 :
1200 : END IF
1201 :
1202 44 : IF (bs_env%do_ldos) THEN
1203 2 : CPASSERT(bs_env%int_ldos_xyz == int_ldos_z)
1204 : END IF
1205 :
1206 44 : IF (bs_env%unit_nr > 0) THEN
1207 22 : WRITE (bs_env%unit_nr, '(A)') ''
1208 : END IF
1209 :
1210 44 : IF (bs_env%small_cell_full_kp_or_large_cell_Gamma == small_cell_full_kp) THEN
1211 10 : CALL cp_cfm_create(cfm_ks_ikp, bs_env%cfm_ks_kp(1, 1)%matrix_struct)
1212 10 : CALL cp_cfm_create(cfm_s_ikp, bs_env%cfm_ks_kp(1, 1)%matrix_struct)
1213 : END IF
1214 :
1215 310 : DO ikp = 1, bs_env%nkp_bs_and_DOS
1216 :
1217 266 : t1 = m_walltime()
1218 :
1219 542 : DO ispin = 1, bs_env%n_spin
1220 :
1221 328 : SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
1222 : CASE (large_cell_Gamma, large_cell_Gamma_ri_rs, non_periodic_ri_rs)
1223 :
1224 : ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
1225 : CALL cfm_ikp_from_fm_Gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
1226 52 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
1227 :
1228 : ! 2. get S_µν(k_i) from S_µν(k=0)
1229 : CALL cfm_ikp_from_fm_Gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
1230 52 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
1231 52 : CALL cp_cfm_to_cfm(cfm_s_ikp, cfm_s_ikp_copy)
1232 :
1233 : ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
1234 : CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp_copy, cfm_mos_ikp(ispin), &
1235 52 : eigenval, cfm_work_ikp)
1236 :
1237 : CASE (small_cell_full_kp)
1238 :
1239 : ! 1. get H^KS_µν(k_i)
1240 224 : CALL cp_cfm_to_cfm(bs_env%cfm_ks_kp(ikp, ispin), cfm_ks_ikp)
1241 :
1242 : ! 2. get S_µν(k_i)
1243 224 : CALL cp_cfm_to_cfm(bs_env%cfm_s_kp(ikp), cfm_s_ikp)
1244 :
1245 : ! 3. get C_µn(k_i) and ϵ_n(k_i)
1246 224 : CALL cp_cfm_to_cfm(bs_env%cfm_mo_coeff_kp(ikp, ispin), cfm_mos_ikp(ispin))
1247 2962 : eigenval(:) = bs_env%eigenval_scf(:, ikp, ispin)
1248 :
1249 : END SELECT
1250 :
1251 : ! 4. Projection p_nk^A of MO ψ_nk(r) on atom type A (inspired by Mulliken charge)
1252 : ! p_nk^A = sum_µ^A,ν C*_µ^A,n(k) S_µ^A,ν(k) C_ν,n(k)
1253 276 : CALL compute_proj_mo_on_kind(proj_mo_on_kind, qs_env, cfm_mos_ikp(ispin), cfm_s_ikp)
1254 :
1255 : ! 5. DOS and PDOS
1256 276 : IF (bs_env%do_dos_pdos) THEN
1257 : CALL add_to_DOS_PDOS(DOS_scf, PDOS_scf, eigenval, ikp, bs_env, n_E, E_min, &
1258 106 : proj_mo_on_kind)
1259 :
1260 106 : IF (bs_env%do_gw) THEN
1261 : CALL add_to_DOS_PDOS(DOS_G0W0, PDOS_G0W0, bs_env%eigenval_G0W0(:, ikp, ispin), &
1262 106 : ikp, bs_env, n_E, E_min, proj_mo_on_kind)
1263 : END IF
1264 : END IF
1265 :
1266 276 : IF (bs_env%do_ldos) THEN
1267 : CALL add_to_LDOS_2d(LDOS_scf_2d, qs_env, ikp, bs_env, cfm_mos_ikp(ispin), &
1268 2 : eigenval(:), band_edges_scf_guess)
1269 :
1270 2 : IF (bs_env%do_gw) THEN
1271 : CALL add_to_LDOS_2d(LDOS_G0W0_2d, qs_env, ikp, bs_env, cfm_mos_ikp(ispin), &
1272 2 : bs_env%eigenval_G0W0(:, ikp, 1), band_edges_G0W0)
1273 : END IF
1274 :
1275 : END IF
1276 :
1277 276 : homo = bs_env%n_occ(ispin)
1278 :
1279 276 : band_edges_scf%VBM = MAX(band_edges_scf%VBM, eigenval(homo))
1280 276 : band_edges_scf%CBM = MIN(band_edges_scf%CBM, eigenval(homo + 1))
1281 542 : band_edges_scf%DBG = MIN(band_edges_scf%DBG, eigenval(homo + 1) - eigenval(homo))
1282 :
1283 : END DO ! spin
1284 :
1285 : ! now the same with spin-orbit coupling
1286 266 : IF (bs_env%do_soc) THEN
1287 :
1288 : ! only print eigenvalues of DOS k-points in case no bandstructure path has been given
1289 200 : print_DOS_kpoints = (bs_env%nkp_only_bs <= 0)
1290 : ! in kpoints_DOS, the last nkp_only_bs are bandstructure k-points
1291 200 : is_bandstruc_kpoint = (ikp > bs_env%nkp_only_DOS)
1292 200 : print_ikp = print_DOS_kpoints .OR. is_bandstruc_kpoint
1293 :
1294 200 : IF (print_DOS_kpoints) THEN
1295 106 : nkp = bs_env%nkp_only_DOS
1296 106 : ikp_for_file = ikp
1297 : ELSE
1298 94 : nkp = bs_env%nkp_only_bs
1299 94 : ikp_for_file = ikp - bs_env%nkp_only_DOS
1300 : END IF
1301 :
1302 : ! compute DFT+SOC eigenvalues; based on these, compute band edges, DOS and LDOS
1303 : CALL SOC_ev(bs_env, qs_env, ikp, bs_env%eigenval_scf, band_edges_scf, &
1304 : E_min, cfm_mos_ikp, DOS_scf_SOC, PDOS_scf_SOC, &
1305 200 : band_edges_scf_SOC, eigenval_spinor, cfm_spinor_wf_ikp)
1306 :
1307 200 : IF (.NOT. bs_env%do_gw .AND. print_ikp) THEN
1308 0 : CALL write_SOC_eigenvalues(eigenval_spinor, ikp_for_file, ikp, bs_env)
1309 : END IF
1310 :
1311 200 : IF (bs_env%do_ldos) THEN
1312 : CALL add_to_LDOS_2d(LDOS_scf_2d_SOC, qs_env, ikp, bs_env, cfm_spinor_wf_ikp, &
1313 2 : eigenval_spinor, band_edges_scf_guess, .TRUE., cfm_work_ikp)
1314 : END IF
1315 :
1316 200 : IF (bs_env%do_gw) THEN
1317 :
1318 : ! compute G0W0+SOC eigenvalues; based on these, compute band edges, DOS and LDOS
1319 : CALL SOC_ev(bs_env, qs_env, ikp, bs_env%eigenval_G0W0, band_edges_G0W0, &
1320 : E_min, cfm_mos_ikp, DOS_G0W0_SOC, PDOS_G0W0_SOC, &
1321 200 : band_edges_G0W0_SOC, eigenval_spinor_G0W0, cfm_spinor_wf_ikp)
1322 :
1323 200 : IF (print_ikp) THEN
1324 : ! write SCF+SOC and G0W0+SOC eigenvalues to file
1325 : ! SCF_and_G0W0_band_structure_for_kpoint_<ikp>_+_SOC
1326 : CALL write_SOC_eigenvalues(eigenval_spinor, ikp_for_file, ikp, bs_env, &
1327 168 : eigenval_spinor_G0W0)
1328 : END IF
1329 :
1330 : END IF ! do_gw
1331 :
1332 : END IF ! do_soc
1333 :
1334 310 : IF (bs_env%unit_nr > 0 .AND. m_walltime() - t1 > 20.0_dp) THEN
1335 : WRITE (bs_env%unit_nr, '(T2,A,T43,I5,A,I3,A,F7.1,A)') &
1336 0 : 'Compute DOS, LDOS for k-point ', ikp, ' /', bs_env%nkp_bs_and_DOS, &
1337 0 : ', Execution time', m_walltime() - t1, ' s'
1338 : END IF
1339 :
1340 : END DO ! ikp_DOS
1341 :
1342 44 : band_edges_scf%IDBG = band_edges_scf%CBM - band_edges_scf%VBM
1343 44 : IF (bs_env%do_soc) THEN
1344 14 : band_edges_scf_SOC%IDBG = band_edges_scf_SOC%CBM - band_edges_scf_SOC%VBM
1345 14 : IF (bs_env%do_gw) THEN
1346 14 : band_edges_G0W0_SOC%IDBG = band_edges_G0W0_SOC%CBM - band_edges_G0W0_SOC%VBM
1347 : END IF
1348 : END IF
1349 :
1350 44 : CALL write_band_edges(band_edges_scf, "SCF", bs_env)
1351 44 : IF (bs_env%do_dos_pdos) THEN
1352 12 : CALL write_dos_pdos(DOS_scf, PDOS_scf, bs_env, qs_env, "SCF", E_min, band_edges_scf%VBM)
1353 : END IF
1354 44 : IF (bs_env%do_ldos) THEN
1355 2 : CALL print_LDOS_main(LDOS_scf_2d, bs_env, band_edges_scf, "SCF")
1356 : END IF
1357 :
1358 44 : IF (bs_env%do_soc) THEN
1359 14 : CALL write_band_edges(band_edges_scf_SOC, "SCF+SOC", bs_env)
1360 14 : IF (bs_env%do_dos_pdos) THEN
1361 : CALL write_dos_pdos(DOS_scf_SOC, PDOS_scf_SOC, bs_env, qs_env, "SCF_SOC", &
1362 8 : E_min, band_edges_scf_SOC%VBM)
1363 : END IF
1364 14 : IF (bs_env%do_ldos) THEN
1365 : ! argument band_edges_scf is actually correct because the non-SOC band edges
1366 : ! have been used as reference in add_to_LDOS_2d
1367 : CALL print_LDOS_main(LDOS_scf_2d_SOC, bs_env, band_edges_scf, &
1368 2 : "SCF_SOC")
1369 : END IF
1370 : END IF
1371 :
1372 44 : IF (bs_env%do_gw) THEN
1373 42 : CALL write_band_edges(band_edges_G0W0, "G0W0", bs_env)
1374 42 : CALL write_band_edges(bs_env%band_edges_HF, "Hartree-Fock with SCF orbitals", bs_env)
1375 42 : IF (bs_env%do_dos_pdos) THEN
1376 : CALL write_dos_pdos(DOS_G0W0, PDOS_G0W0, bs_env, qs_env, "G0W0", E_min, &
1377 12 : band_edges_G0W0%VBM)
1378 : END IF
1379 42 : IF (bs_env%do_ldos) THEN
1380 2 : CALL print_LDOS_main(LDOS_G0W0_2d, bs_env, band_edges_G0W0, "G0W0")
1381 : END IF
1382 : END IF
1383 :
1384 44 : IF (bs_env%do_soc .AND. bs_env%do_gw) THEN
1385 14 : CALL write_band_edges(band_edges_G0W0_SOC, "G0W0+SOC", bs_env)
1386 14 : IF (bs_env%do_dos_pdos) THEN
1387 : CALL write_dos_pdos(DOS_G0W0_SOC, PDOS_G0W0_SOC, bs_env, qs_env, "G0W0_SOC", E_min, &
1388 8 : band_edges_G0W0_SOC%VBM)
1389 : END IF
1390 : END IF
1391 :
1392 44 : CALL cp_cfm_release(cfm_s_ikp)
1393 44 : CALL cp_cfm_release(cfm_ks_ikp)
1394 44 : CALL cp_cfm_release(cfm_mos_ikp(1))
1395 44 : CALL cp_cfm_release(cfm_mos_ikp(2))
1396 44 : CALL cp_cfm_release(cfm_work_ikp)
1397 44 : CALL cp_cfm_release(cfm_s_ikp_copy)
1398 :
1399 44 : CALL cp_cfm_release(cfm_s_ikp_spinor)
1400 44 : CALL cp_cfm_release(cfm_ks_ikp_spinor)
1401 44 : CALL cp_cfm_release(cfm_SOC_ikp_spinor)
1402 44 : CALL cp_cfm_release(cfm_mos_ikp_spinor)
1403 44 : CALL cp_cfm_release(cfm_work_ikp_spinor)
1404 44 : CALL cp_cfm_release(cfm_s_ikp_spinor_copy)
1405 44 : CALL cp_cfm_release(cfm_spinor_wf_ikp)
1406 :
1407 44 : CALL timestop(handle)
1408 :
1409 176 : END SUBROUTINE eval_bandstructure_properties
1410 :
1411 : ! **************************************************************************************************
1412 : !> \brief ...
1413 : !> \param LDOS_2d ...
1414 : !> \param bs_env ...
1415 : !> \param band_edges ...
1416 : !> \param scf_gw_soc ...
1417 : ! **************************************************************************************************
1418 6 : SUBROUTINE print_LDOS_main(LDOS_2d, bs_env, band_edges, scf_gw_soc)
1419 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: LDOS_2d
1420 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1421 : TYPE(band_edges_type) :: band_edges
1422 : CHARACTER(LEN=*) :: scf_gw_soc
1423 :
1424 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_LDOS_main'
1425 :
1426 : INTEGER :: handle, i_x, i_x_bin, i_x_end, i_x_end_bin, i_x_end_glob, i_x_start, &
1427 : i_x_start_bin, i_x_start_glob, i_y, i_y_bin, i_y_end, i_y_end_bin, i_y_end_glob, &
1428 : i_y_start, i_y_start_bin, i_y_start_glob, n_E
1429 6 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: n_sum_for_bins
1430 : INTEGER, DIMENSION(2) :: bin_mesh
1431 : LOGICAL :: do_xy_bins
1432 : REAL(KIND=dp) :: E_min, energy_step, energy_window
1433 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: LDOS_2d_bins
1434 :
1435 6 : CALL timeset(routineN, handle)
1436 :
1437 6 : n_E = SIZE(LDOS_2d, 3)
1438 :
1439 6 : energy_window = bs_env%energy_window_DOS
1440 6 : energy_step = bs_env%energy_step_DOS
1441 6 : E_min = band_edges%VBM - 0.5_dp*energy_window
1442 :
1443 18 : bin_mesh(1:2) = bs_env%bin_mesh(1:2)
1444 6 : do_xy_bins = (bin_mesh(1) > 0 .AND. bin_mesh(2) > 0)
1445 :
1446 6 : i_x_start = LBOUND(LDOS_2d, 1)
1447 6 : i_x_end = UBOUND(LDOS_2d, 1)
1448 6 : i_y_start = LBOUND(LDOS_2d, 2)
1449 6 : i_y_end = UBOUND(LDOS_2d, 2)
1450 :
1451 6 : IF (do_xy_bins) THEN
1452 6 : i_x_start_bin = 1
1453 6 : i_x_end_bin = bin_mesh(1)
1454 6 : i_y_start_bin = 1
1455 6 : i_y_end_bin = bin_mesh(2)
1456 : ELSE
1457 : i_x_start_bin = i_x_start
1458 : i_x_end_bin = i_x_end
1459 : i_y_start_bin = i_y_start
1460 : i_y_end_bin = i_y_end
1461 : END IF
1462 :
1463 30 : ALLOCATE (LDOS_2d_bins(i_x_start_bin:i_x_end_bin, i_y_start_bin:i_y_end_bin, n_E))
1464 6 : LDOS_2d_bins(:, :, :) = 0.0_dp
1465 :
1466 6 : IF (do_xy_bins) THEN
1467 :
1468 6 : i_x_start_glob = i_x_start
1469 6 : i_x_end_glob = i_x_end
1470 6 : i_y_start_glob = i_y_start
1471 6 : i_y_end_glob = i_y_end
1472 :
1473 6 : CALL bs_env%para_env%min(i_x_start_glob)
1474 6 : CALL bs_env%para_env%max(i_x_end_glob)
1475 6 : CALL bs_env%para_env%min(i_y_start_glob)
1476 6 : CALL bs_env%para_env%max(i_y_end_glob)
1477 :
1478 24 : ALLOCATE (n_sum_for_bins(bin_mesh(1), bin_mesh(2)), SOURCE=0)
1479 :
1480 : ! transform interval [i_x_start, i_x_end] to [1, bin_mesh(1)] (and same for y)
1481 390 : DO i_y = i_y_start, i_y_end
1482 4230 : DO i_x = i_x_start, i_x_end
1483 3840 : i_x_bin = bin_mesh(1)*(i_x - i_x_start_glob)/(i_x_end_glob - i_x_start_glob + 1) + 1
1484 3840 : i_y_bin = bin_mesh(2)*(i_y - i_y_start_glob)/(i_y_end_glob - i_y_start_glob + 1) + 1
1485 : LDOS_2d_bins(i_x_bin, i_y_bin, :) = LDOS_2d_bins(i_x_bin, i_y_bin, :) + &
1486 1073920 : LDOS_2d(i_x, i_y, :)
1487 4224 : n_sum_for_bins(i_x_bin, i_y_bin) = n_sum_for_bins(i_x_bin, i_y_bin) + 1
1488 : END DO
1489 : END DO
1490 :
1491 6 : CALL bs_env%para_env%sum(LDOS_2d_bins)
1492 6 : CALL bs_env%para_env%sum(n_sum_for_bins)
1493 :
1494 : ! divide by number of terms in the sum so we have the average LDOS(x,y,E)
1495 30 : DO i_y_bin = 1, bin_mesh(2)
1496 126 : DO i_x_bin = 1, bin_mesh(1)
1497 : LDOS_2d_bins(i_x_bin, i_y_bin, :) = LDOS_2d_bins(i_x_bin, i_y_bin, :)/ &
1498 26872 : REAL(n_sum_for_bins(i_x_bin, i_y_bin), KIND=dp)
1499 : END DO
1500 : END DO
1501 :
1502 : ELSE
1503 :
1504 0 : LDOS_2d_bins(:, :, :) = LDOS_2d(:, :, :)
1505 :
1506 : END IF
1507 :
1508 6 : IF (bin_mesh(1)*bin_mesh(2) < bs_env%n_bins_max_for_printing) THEN
1509 6 : CALL print_LDOS_2d_bins(LDOS_2d_bins, bs_env, E_min, scf_gw_soc)
1510 : ELSE
1511 0 : CPWARN("The number of bins for the LDOS is too large. Decrease BIN_MESH.")
1512 : END IF
1513 :
1514 6 : CALL timestop(handle)
1515 :
1516 12 : END SUBROUTINE print_LDOS_main
1517 :
1518 : ! **************************************************************************************************
1519 : !> \brief ...
1520 : !> \param LDOS_2d_bins ...
1521 : !> \param bs_env ...
1522 : !> \param E_min ...
1523 : !> \param scf_gw_soc ...
1524 : ! **************************************************************************************************
1525 6 : SUBROUTINE print_LDOS_2d_bins(LDOS_2d_bins, bs_env, E_min, scf_gw_soc)
1526 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: LDOS_2d_bins
1527 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1528 : REAL(KIND=dp) :: E_min
1529 : CHARACTER(LEN=*) :: scf_gw_soc
1530 :
1531 : CHARACTER(LEN=*), PARAMETER :: routineN = 'print_LDOS_2d_bins'
1532 :
1533 : CHARACTER(LEN=18) :: print_format
1534 : CHARACTER(LEN=4) :: print_format_1, print_format_2
1535 : CHARACTER(len=default_string_length) :: fname
1536 : INTEGER :: handle, i_E, i_x, i_x_end, i_x_start, &
1537 : i_y, i_y_end, i_y_start, iunit, n_E, &
1538 : n_x, n_y
1539 : REAL(KIND=dp) :: energy
1540 : REAL(KIND=dp), DIMENSION(3) :: coord, idx
1541 :
1542 6 : CALL timeset(routineN, handle)
1543 :
1544 6 : i_x_start = LBOUND(LDOS_2d_bins, 1)
1545 6 : i_x_end = UBOUND(LDOS_2d_bins, 1)
1546 6 : i_y_start = LBOUND(LDOS_2d_bins, 2)
1547 6 : i_y_end = UBOUND(LDOS_2d_bins, 2)
1548 6 : n_E = SIZE(LDOS_2d_bins, 3)
1549 :
1550 6 : n_x = i_x_end - i_x_start + 1
1551 6 : n_y = i_y_end - i_y_start + 1
1552 :
1553 6 : IF (bs_env%para_env%is_source()) THEN
1554 :
1555 15 : DO i_y = i_y_start, i_y_end
1556 63 : DO i_x = i_x_start, i_x_end
1557 :
1558 48 : idx(1) = (REAL(i_x, KIND=dp) - 0.5_dp)/REAL(n_x, KIND=dp)
1559 48 : idx(2) = (REAL(i_y, KIND=dp) - 0.5_dp)/REAL(n_y, KIND=dp)
1560 48 : idx(3) = 0.0_dp
1561 624 : coord(1:3) = MATMUL(bs_env%hmat, idx)
1562 :
1563 48 : CALL get_print_format(coord(1), print_format_1)
1564 48 : CALL get_print_format(coord(2), print_format_2)
1565 :
1566 48 : print_format = "(3A,"//print_format_1//",A,"//print_format_2//",A)"
1567 :
1568 48 : WRITE (fname, print_format) "LDOS_", scf_gw_soc, &
1569 96 : "_at_x_", coord(1)*angstrom, '_A_and_y_', coord(2)*angstrom, '_A'
1570 :
1571 : CALL open_file(TRIM(fname), unit_number=iunit, file_status="REPLACE", &
1572 48 : file_action="WRITE")
1573 :
1574 48 : WRITE (iunit, "(2A)") " Energy E (eV) average LDOS(x,y,E) (1/(eV*Å^2), ", &
1575 96 : "integrated over z, averaged inside bin)"
1576 :
1577 13424 : DO i_E = 1, n_E
1578 13376 : energy = E_min + i_E*bs_env%energy_step_DOS
1579 13376 : WRITE (iunit, "(2F17.3)") energy*evolt, &
1580 : LDOS_2d_bins(i_x, i_y, i_E)* &
1581 26800 : bs_env%unit_ldos_int_z_inv_Ang2_eV
1582 : END DO
1583 :
1584 60 : CALL close_file(iunit)
1585 :
1586 : END DO
1587 : END DO
1588 :
1589 : END IF
1590 :
1591 6 : CALL timestop(handle)
1592 :
1593 6 : END SUBROUTINE print_LDOS_2d_bins
1594 :
1595 : ! **************************************************************************************************
1596 : !> \brief ...
1597 : !> \param coord ...
1598 : !> \param print_format ...
1599 : ! **************************************************************************************************
1600 96 : SUBROUTINE get_print_format(coord, print_format)
1601 : REAL(KIND=dp) :: coord
1602 : CHARACTER(LEN=4) :: print_format
1603 :
1604 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_print_format'
1605 :
1606 : INTEGER :: handle
1607 :
1608 96 : CALL timeset(routineN, handle)
1609 :
1610 96 : IF (coord < -10000/angstrom) THEN
1611 0 : print_format = "F9.2"
1612 96 : ELSE IF (coord < -1000/angstrom) THEN
1613 0 : print_format = "F8.2"
1614 96 : ELSE IF (coord < -100/angstrom) THEN
1615 0 : print_format = "F7.2"
1616 96 : ELSE IF (coord < -10/angstrom) THEN
1617 0 : print_format = "F6.2"
1618 96 : ELSE IF (coord < -1/angstrom) THEN
1619 0 : print_format = "F5.2"
1620 96 : ELSE IF (coord < 10/angstrom) THEN
1621 96 : print_format = "F4.2"
1622 0 : ELSE IF (coord < 100/angstrom) THEN
1623 0 : print_format = "F5.2"
1624 0 : ELSE IF (coord < 1000/angstrom) THEN
1625 0 : print_format = "F6.2"
1626 0 : ELSE IF (coord < 10000/angstrom) THEN
1627 0 : print_format = "F7.2"
1628 : ELSE
1629 0 : print_format = "F8.2"
1630 : END IF
1631 :
1632 96 : CALL timestop(handle)
1633 :
1634 96 : END SUBROUTINE get_print_format
1635 :
1636 : ! **************************************************************************************************
1637 : !> \brief ...
1638 : !> \param bs_env ...
1639 : !> \param qs_env ...
1640 : !> \param ikp ...
1641 : !> \param eigenval_no_SOC ...
1642 : !> \param band_edges_no_SOC ...
1643 : !> \param E_min ...
1644 : !> \param cfm_mos_ikp ...
1645 : !> \param DOS ...
1646 : !> \param PDOS ...
1647 : !> \param band_edges ...
1648 : !> \param eigenval_spinor ...
1649 : !> \param cfm_spinor_wf_ikp ...
1650 : ! **************************************************************************************************
1651 400 : SUBROUTINE SOC_ev(bs_env, qs_env, ikp, eigenval_no_SOC, band_edges_no_SOC, E_min, cfm_mos_ikp, &
1652 : DOS, PDOS, band_edges, eigenval_spinor, cfm_spinor_wf_ikp)
1653 :
1654 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1655 : TYPE(qs_environment_type), POINTER :: qs_env
1656 : INTEGER :: ikp
1657 : REAL(KIND=dp), DIMENSION(:, :, :) :: eigenval_no_SOC
1658 : TYPE(band_edges_type) :: band_edges_no_SOC
1659 : REAL(KIND=dp) :: E_min
1660 : TYPE(cp_cfm_type), DIMENSION(2) :: cfm_mos_ikp
1661 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: DOS
1662 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: PDOS
1663 : TYPE(band_edges_type) :: band_edges
1664 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor
1665 : TYPE(cp_cfm_type) :: cfm_spinor_wf_ikp
1666 :
1667 : CHARACTER(LEN=*), PARAMETER :: routineN = 'SOC_ev'
1668 :
1669 : INTEGER :: handle, homo_spinor, n_ao, n_E, nkind
1670 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor_no_SOC
1671 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_mo_on_kind_spinor
1672 : TYPE(cp_cfm_type) :: cfm_eigenvec_ikp_spinor, &
1673 : cfm_ks_ikp_spinor, cfm_mos_ikp_spinor, &
1674 : cfm_SOC_ikp_spinor, cfm_work_ikp_spinor
1675 :
1676 400 : CALL timeset(routineN, handle)
1677 :
1678 400 : n_ao = bs_env%n_ao
1679 400 : homo_spinor = bs_env%n_occ(1) + bs_env%n_occ(bs_env%n_spin)
1680 400 : CALL get_qs_env(qs_env, nkind=nkind)
1681 :
1682 400 : CALL cp_cfm_create(cfm_ks_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1683 400 : CALL cp_cfm_create(cfm_SOC_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1684 400 : CALL cp_cfm_create(cfm_mos_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1685 400 : CALL cp_cfm_create(cfm_work_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1686 400 : CALL cp_cfm_create(cfm_eigenvec_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1687 :
1688 1200 : ALLOCATE (eigenval_spinor_no_SOC(2*n_ao))
1689 1600 : ALLOCATE (proj_mo_on_kind_spinor(2*n_ao, nkind))
1690 : ! PDOS not yet implemented -> projection is just zero -> PDOS is zero
1691 400 : proj_mo_on_kind_spinor(:, :) = 0.0_dp
1692 :
1693 : ! 1. get V^SOC_µν,σσ'(k_i)
1694 420 : SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
1695 : CASE (large_cell_Gamma, large_cell_Gamma_ri_rs, non_periodic_ri_rs)
1696 :
1697 : ! 1. get V^SOC_µν,σσ'(k_i) from V^SOC_µν,σσ'(k=0)
1698 : CALL cfm_ikp_from_cfm_spinor_Gamma(cfm_SOC_ikp_spinor, &
1699 : bs_env%cfm_SOC_spinor_ao(1), &
1700 : bs_env%fm_s_Gamma%matrix_struct, &
1701 20 : ikp, qs_env, bs_env%kpoints_DOS, "ORB")
1702 :
1703 : CASE (small_cell_full_kp)
1704 :
1705 : ! 1. V^SOC_µν,σσ'(k_i) already there
1706 400 : CALL cp_cfm_to_cfm(bs_env%cfm_SOC_spinor_ao(ikp), cfm_SOC_ikp_spinor)
1707 :
1708 : END SELECT
1709 :
1710 : ! 2. V^SOC_nn',σσ'(k_i) = sum_µν C^*_µn,σ(k_i) V^SOC_µν,σσ'(k_i) C_νn'(k_i),
1711 : ! C_µn,σ(k_i): MO coefficiencts from diagonalizing KS-matrix h^KS_nn',σσ'(k_i)
1712 :
1713 : ! 2.1 build matrix C_µn,σ(k_i)
1714 400 : CALL cp_cfm_set_all(cfm_mos_ikp_spinor, z_zero)
1715 400 : CALL add_cfm_submat(cfm_mos_ikp_spinor, cfm_mos_ikp(1), 1, 1)
1716 400 : CALL add_cfm_submat(cfm_mos_ikp_spinor, cfm_mos_ikp(bs_env%n_spin), n_ao + 1, n_ao + 1)
1717 :
1718 : ! 2.2 work_nν,σσ' = sum_µ C^*_µn,σ(k_i) V^SOC_µν,σσ'(k_i)
1719 : CALL parallel_gemm('C', 'N', 2*n_ao, 2*n_ao, 2*n_ao, z_one, &
1720 : cfm_mos_ikp_spinor, cfm_SOC_ikp_spinor, &
1721 400 : z_zero, cfm_work_ikp_spinor)
1722 :
1723 : ! 2.3 V^SOC_nn',σσ'(k_i) = sum_ν work_nν,σσ' C_νn'(k_i)
1724 : CALL parallel_gemm('N', 'N', 2*n_ao, 2*n_ao, 2*n_ao, z_one, &
1725 : cfm_work_ikp_spinor, cfm_mos_ikp_spinor, &
1726 400 : z_zero, cfm_ks_ikp_spinor)
1727 :
1728 : ! 3. remove SOC outside of energy window (otherwise, numerical problems arise
1729 : ! because energetically low semicore states and energetically very high
1730 : ! unbound states couple to the states around the Fermi level)
1731 4960 : eigenval_spinor_no_SOC(1:n_ao) = eigenval_no_SOC(1:n_ao, ikp, 1)
1732 4960 : eigenval_spinor_no_SOC(n_ao + 1:) = eigenval_no_SOC(1:n_ao, ikp, bs_env%n_spin)
1733 400 : IF (bs_env%energy_window_soc > 0.0_dp) THEN
1734 : CALL remove_soc_outside_energy_window_mo(cfm_ks_ikp_spinor, &
1735 : bs_env%energy_window_soc, &
1736 : eigenval_spinor_no_SOC, &
1737 : band_edges_no_SOC%VBM, &
1738 400 : band_edges_no_SOC%CBM)
1739 : END IF
1740 :
1741 : ! 4. h^G0W0+SOC_nn',σσ'(k_i) = ε_nσ^G0W0(k_i) δ_nn' δ_σσ' + V^SOC_nn',σσ'(k_i)
1742 400 : CALL cfm_add_on_diag(cfm_ks_ikp_spinor, eigenval_spinor_no_SOC)
1743 :
1744 : ! 5. diagonalize h^G0W0+SOC_nn',σσ'(k_i) to get eigenvalues
1745 400 : CALL cp_cfm_heevd(cfm_ks_ikp_spinor, cfm_eigenvec_ikp_spinor, eigenval_spinor)
1746 :
1747 : ! 6. DOS from spinors, no PDOS
1748 400 : IF (bs_env%do_dos_pdos) THEN
1749 196 : n_E = SIZE(DOS)
1750 : CALL add_to_DOS_PDOS(DOS, PDOS, eigenval_spinor, &
1751 196 : ikp, bs_env, n_E, E_min, proj_mo_on_kind_spinor)
1752 : END IF
1753 :
1754 : ! 7. valence band max. (VBM), conduction band min. (CBM) and direct bandgap (DBG)
1755 400 : band_edges%VBM = MAX(band_edges%VBM, eigenval_spinor(homo_spinor))
1756 400 : band_edges%CBM = MIN(band_edges%CBM, eigenval_spinor(homo_spinor + 1))
1757 : band_edges%DBG = MIN(band_edges%DBG, eigenval_spinor(homo_spinor + 1) &
1758 400 : - eigenval_spinor(homo_spinor))
1759 :
1760 : ! 8. spinor wavefunctions:
1761 : CALL parallel_gemm('N', 'N', 2*n_ao, 2*n_ao, 2*n_ao, z_one, &
1762 : cfm_mos_ikp_spinor, cfm_eigenvec_ikp_spinor, &
1763 400 : z_zero, cfm_spinor_wf_ikp)
1764 :
1765 400 : CALL cp_cfm_release(cfm_ks_ikp_spinor)
1766 400 : CALL cp_cfm_release(cfm_SOC_ikp_spinor)
1767 400 : CALL cp_cfm_release(cfm_work_ikp_spinor)
1768 400 : CALL cp_cfm_release(cfm_eigenvec_ikp_spinor)
1769 400 : CALL cp_cfm_release(cfm_mos_ikp_spinor)
1770 :
1771 400 : CALL timestop(handle)
1772 :
1773 1200 : END SUBROUTINE SOC_ev
1774 :
1775 : ! **************************************************************************************************
1776 : !> \brief ...
1777 : !> \param DOS ...
1778 : !> \param PDOS ...
1779 : !> \param eigenval ...
1780 : !> \param ikp ...
1781 : !> \param bs_env ...
1782 : !> \param n_E ...
1783 : !> \param E_min ...
1784 : !> \param proj_mo_on_kind ...
1785 : ! **************************************************************************************************
1786 408 : SUBROUTINE add_to_DOS_PDOS(DOS, PDOS, eigenval, ikp, bs_env, n_E, E_min, proj_mo_on_kind)
1787 :
1788 : REAL(KIND=dp), DIMENSION(:) :: DOS
1789 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: PDOS
1790 : REAL(KIND=dp), DIMENSION(:) :: eigenval
1791 : INTEGER :: ikp
1792 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1793 : INTEGER :: n_E
1794 : REAL(KIND=dp) :: E_min
1795 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_mo_on_kind
1796 :
1797 : CHARACTER(LEN=*), PARAMETER :: routineN = 'add_to_DOS_PDOS'
1798 :
1799 : INTEGER :: handle, i_E, i_kind, i_mo, n_mo, nkind
1800 : REAL(KIND=dp) :: broadening, energy, energy_step_DOS, wkp
1801 :
1802 408 : CALL timeset(routineN, handle)
1803 :
1804 408 : energy_step_DOS = bs_env%energy_step_DOS
1805 408 : broadening = bs_env%broadening_DOS
1806 :
1807 408 : n_mo = SIZE(eigenval)
1808 408 : nkind = SIZE(proj_mo_on_kind, 2)
1809 :
1810 : ! normalize to closed-shell / open-shell
1811 408 : wkp = bs_env%kpoints_DOS%wkp(ikp)*bs_env%spin_degeneracy
1812 912984 : DO i_E = 1, n_E
1813 912576 : energy = E_min + i_E*energy_step_DOS
1814 20122036 : DO i_mo = 1, n_mo
1815 : ! DOS
1816 19209052 : DOS(i_E) = DOS(i_E) + wkp*Gaussian(energy - eigenval(i_mo), broadening)
1817 :
1818 : ! PDOS
1819 58539732 : DO i_kind = 1, nkind
1820 57627156 : IF (proj_mo_on_kind(i_mo, i_kind) > 0.0_dp) THEN
1821 : PDOS(i_E, i_kind) = PDOS(i_E, i_kind) + &
1822 : proj_mo_on_kind(i_mo, i_kind)*wkp* &
1823 12536764 : Gaussian(energy - eigenval(i_mo), broadening)
1824 : END IF
1825 : END DO
1826 : END DO
1827 : END DO
1828 :
1829 408 : CALL timestop(handle)
1830 :
1831 408 : END SUBROUTINE add_to_DOS_PDOS
1832 :
1833 : ! **************************************************************************************************
1834 : !> \brief ...
1835 : !> \param LDOS_2d ...
1836 : !> \param qs_env ...
1837 : !> \param ikp ...
1838 : !> \param bs_env ...
1839 : !> \param cfm_mos_ikp ...
1840 : !> \param eigenval ...
1841 : !> \param band_edges ...
1842 : !> \param do_spinor ...
1843 : !> \param cfm_non_spinor ...
1844 : ! **************************************************************************************************
1845 6 : SUBROUTINE add_to_LDOS_2d(LDOS_2d, qs_env, ikp, bs_env, cfm_mos_ikp, eigenval, &
1846 : band_edges, do_spinor, cfm_non_spinor)
1847 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: LDOS_2d
1848 : TYPE(qs_environment_type), POINTER :: qs_env
1849 : INTEGER :: ikp
1850 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1851 : TYPE(cp_cfm_type) :: cfm_mos_ikp
1852 : REAL(KIND=dp), DIMENSION(:) :: eigenval
1853 : TYPE(band_edges_type) :: band_edges
1854 : LOGICAL, OPTIONAL :: do_spinor
1855 : TYPE(cp_cfm_type), OPTIONAL :: cfm_non_spinor
1856 :
1857 : CHARACTER(LEN=*), PARAMETER :: routineN = 'add_to_LDOS_2d'
1858 :
1859 : INTEGER :: handle, i_E, i_x_end, i_x_start, i_y_end, i_y_start, i_z, i_z_end, i_z_start, &
1860 : j_col, j_mo, n_E, n_mo, n_z, ncol_local, nimages, z_end_global, z_start_global
1861 6 : INTEGER, DIMENSION(:), POINTER :: col_indices
1862 : LOGICAL :: is_any_weight_non_zero, my_do_spinor
1863 : REAL(KIND=dp) :: broadening, E_max, E_min, &
1864 : E_total_window, energy, energy_step, &
1865 : energy_window, spin_degeneracy, weight
1866 : TYPE(cp_cfm_type) :: cfm_weighted_dm_ikp, cfm_work
1867 : TYPE(cp_fm_type) :: fm_non_spinor, fm_weighted_dm_MIC
1868 6 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: weighted_dm_MIC
1869 : TYPE(dft_control_type), POINTER :: dft_control
1870 : TYPE(pw_c1d_gs_type) :: rho_g
1871 : TYPE(pw_env_type), POINTER :: pw_env
1872 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1873 : TYPE(pw_r3d_rs_type) :: LDOS_3d
1874 : TYPE(qs_ks_env_type), POINTER :: ks_env
1875 :
1876 6 : CALL timeset(routineN, handle)
1877 :
1878 6 : my_do_spinor = .FALSE.
1879 6 : IF (PRESENT(do_spinor)) my_do_spinor = do_spinor
1880 :
1881 6 : CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, dft_control=dft_control)
1882 :
1883 : ! previously, dft_control%nimages set to # neighbor cells, revert for Γ-only KS matrix
1884 6 : nimages = dft_control%nimages
1885 6 : dft_control%nimages = bs_env%nimages_scf
1886 :
1887 6 : energy_window = bs_env%energy_window_DOS
1888 6 : energy_step = bs_env%energy_step_DOS
1889 6 : broadening = bs_env%broadening_DOS
1890 :
1891 6 : E_min = band_edges%VBM - 0.5_dp*energy_window
1892 6 : E_max = band_edges%CBM + 0.5_dp*energy_window
1893 6 : E_total_window = E_max - E_min
1894 :
1895 6 : n_E = INT(E_total_window/energy_step)
1896 :
1897 6 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1898 :
1899 6 : CALL auxbas_pw_pool%create_pw(LDOS_3d)
1900 6 : CALL auxbas_pw_pool%create_pw(rho_g)
1901 :
1902 6 : i_x_start = LBOUND(LDOS_3d%array, 1)
1903 6 : i_x_end = UBOUND(LDOS_3d%array, 1)
1904 6 : i_y_start = LBOUND(LDOS_3d%array, 2)
1905 6 : i_y_end = UBOUND(LDOS_3d%array, 2)
1906 6 : i_z_start = LBOUND(LDOS_3d%array, 3)
1907 6 : i_z_end = UBOUND(LDOS_3d%array, 3)
1908 :
1909 6 : z_start_global = i_z_start
1910 6 : z_end_global = i_z_end
1911 :
1912 6 : CALL bs_env%para_env%min(z_start_global)
1913 6 : CALL bs_env%para_env%max(z_end_global)
1914 6 : n_z = z_end_global - z_start_global + 1
1915 :
1916 36 : IF (ANY(ABS(bs_env%hmat(1:2, 3)) > 1.0E-6_dp) .OR. ANY(ABS(bs_env%hmat(3, 1:2)) > 1.0E-6_dp)) &
1917 0 : CPABORT("Please choose a cell that has 90° angles to the z-direction.")
1918 : ! for integration, we need the dz and the conversion from H -> eV and a_Bohr -> Å
1919 6 : bs_env%unit_ldos_int_z_inv_Ang2_eV = bs_env%hmat(3, 3)/REAL(n_z, KIND=dp)/evolt/angstrom**2
1920 :
1921 6 : IF (ikp == 1) THEN
1922 30 : ALLOCATE (LDOS_2d(i_x_start:i_x_end, i_y_start:i_y_end, n_E))
1923 6 : LDOS_2d(:, :, :) = 0.0_dp
1924 : END IF
1925 :
1926 6 : CALL cp_cfm_create(cfm_work, cfm_mos_ikp%matrix_struct)
1927 6 : CALL cp_cfm_create(cfm_weighted_dm_ikp, cfm_mos_ikp%matrix_struct)
1928 6 : CALL cp_fm_create(fm_weighted_dm_MIC, cfm_mos_ikp%matrix_struct)
1929 6 : IF (my_do_spinor) THEN
1930 2 : CALL cp_fm_create(fm_non_spinor, cfm_non_spinor%matrix_struct)
1931 : END IF
1932 :
1933 : CALL cp_cfm_get_info(matrix=cfm_mos_ikp, &
1934 : ncol_global=n_mo, &
1935 : ncol_local=ncol_local, &
1936 6 : col_indices=col_indices)
1937 :
1938 6 : NULLIFY (weighted_dm_MIC)
1939 6 : CALL dbcsr_allocate_matrix_set(weighted_dm_MIC, 1)
1940 6 : ALLOCATE (weighted_dm_MIC(1)%matrix)
1941 : CALL dbcsr_create(weighted_dm_MIC(1)%matrix, template=bs_env%mat_ao_ao%matrix, &
1942 6 : matrix_type=dbcsr_type_symmetric)
1943 :
1944 1678 : DO i_E = 1, n_E
1945 :
1946 1672 : energy = E_min + i_E*energy_step
1947 :
1948 1672 : is_any_weight_non_zero = .FALSE.
1949 :
1950 20950 : DO j_col = 1, ncol_local
1951 :
1952 19278 : j_mo = col_indices(j_col)
1953 :
1954 19278 : IF (my_do_spinor) THEN
1955 : spin_degeneracy = 1.0_dp
1956 : ELSE
1957 10818 : spin_degeneracy = bs_env%spin_degeneracy
1958 : END IF
1959 :
1960 19278 : weight = Gaussian(energy - eigenval(j_mo), broadening)*spin_degeneracy
1961 :
1962 144099 : cfm_work%local_data(:, j_col) = cfm_mos_ikp%local_data(:, j_col)*weight
1963 :
1964 20950 : IF (weight > 1.0E-5_dp) is_any_weight_non_zero = .TRUE.
1965 :
1966 : END DO
1967 :
1968 1672 : CALL bs_env%para_env%sync()
1969 1672 : CALL bs_env%para_env%sum(is_any_weight_non_zero)
1970 1672 : CALL bs_env%para_env%sync()
1971 :
1972 : ! cycle if there are no states at the energy i_E
1973 1678 : IF (is_any_weight_non_zero) THEN
1974 :
1975 : CALL parallel_gemm('N', 'C', n_mo, n_mo, n_mo, z_one, &
1976 24 : cfm_mos_ikp, cfm_work, z_zero, cfm_weighted_dm_ikp)
1977 :
1978 24 : IF (my_do_spinor) THEN
1979 :
1980 : ! contribution from up,up to fm_non_spinor
1981 8 : CALL get_cfm_submat(cfm_non_spinor, cfm_weighted_dm_ikp, 1, 1)
1982 8 : CALL cp_fm_set_all(fm_non_spinor, 0.0_dp)
1983 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_non_spinor, &
1984 : cfm_non_spinor, ikp, bs_env%kpoints_DOS, &
1985 8 : "ORB", bs_env%kpoints_DOS%wkp(ikp))
1986 :
1987 : ! add contribution from down,down to fm_non_spinor
1988 8 : CALL get_cfm_submat(cfm_non_spinor, cfm_weighted_dm_ikp, n_mo/2, n_mo/2)
1989 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_non_spinor, &
1990 : cfm_non_spinor, ikp, bs_env%kpoints_DOS, &
1991 8 : "ORB", bs_env%kpoints_DOS%wkp(ikp))
1992 : CALL copy_fm_to_dbcsr(fm_non_spinor, weighted_dm_MIC(1)%matrix, &
1993 8 : keep_sparsity=.FALSE.)
1994 : ELSE
1995 16 : CALL cp_fm_set_all(fm_weighted_dm_MIC, 0.0_dp)
1996 : CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_weighted_dm_MIC, &
1997 : cfm_weighted_dm_ikp, ikp, bs_env%kpoints_DOS, &
1998 16 : "ORB", bs_env%kpoints_DOS%wkp(ikp))
1999 : CALL copy_fm_to_dbcsr(fm_weighted_dm_MIC, weighted_dm_MIC(1)%matrix, &
2000 16 : keep_sparsity=.FALSE.)
2001 : END IF
2002 :
2003 338424 : LDOS_3d%array(:, :, :) = 0.0_dp
2004 :
2005 : CALL calculate_rho_elec(matrix_p_kp=weighted_dm_MIC, &
2006 : rho=LDOS_3d, &
2007 : rho_gspace=rho_g, &
2008 24 : ks_env=ks_env)
2009 :
2010 504 : DO i_z = i_z_start, i_z_end
2011 338424 : LDOS_2d(:, :, i_E) = LDOS_2d(:, :, i_E) + LDOS_3d%array(:, :, i_z)
2012 : END DO
2013 :
2014 : END IF
2015 :
2016 : END DO
2017 :
2018 : ! set back nimages
2019 6 : dft_control%nimages = nimages
2020 :
2021 6 : CALL auxbas_pw_pool%give_back_pw(LDOS_3d)
2022 6 : CALL auxbas_pw_pool%give_back_pw(rho_g)
2023 :
2024 6 : CALL cp_cfm_release(cfm_work)
2025 6 : CALL cp_cfm_release(cfm_weighted_dm_ikp)
2026 :
2027 6 : CALL cp_fm_release(fm_weighted_dm_MIC)
2028 :
2029 6 : CALL dbcsr_deallocate_matrix_set(weighted_dm_MIC)
2030 :
2031 6 : IF (my_do_spinor) THEN
2032 2 : CALL cp_fm_release(fm_non_spinor)
2033 : END IF
2034 :
2035 6 : CALL timestop(handle)
2036 :
2037 6 : END SUBROUTINE add_to_LDOS_2d
2038 :
2039 : ! **************************************************************************************************
2040 : !> \brief ...
2041 : !> \param eigenval_spinor ...
2042 : !> \param ikp_for_file ...
2043 : !> \param ikp ...
2044 : !> \param bs_env ...
2045 : !> \param eigenval_spinor_G0W0 ...
2046 : ! **************************************************************************************************
2047 168 : SUBROUTINE write_SOC_eigenvalues(eigenval_spinor, ikp_for_file, ikp, bs_env, eigenval_spinor_G0W0)
2048 :
2049 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor
2050 : INTEGER :: ikp_for_file, ikp
2051 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2052 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), OPTIONAL :: eigenval_spinor_G0W0
2053 :
2054 : CHARACTER(LEN=*), PARAMETER :: routineN = 'write_SOC_eigenvalues'
2055 :
2056 : CHARACTER(len=3) :: occ_vir
2057 : CHARACTER(LEN=default_string_length) :: fname
2058 : INTEGER :: handle, i_mo, iunit, n_occ_spinor
2059 :
2060 168 : CALL timeset(routineN, handle)
2061 :
2062 168 : fname = "bandstructure_SCF_and_G0W0_plus_SOC"
2063 :
2064 168 : IF (bs_env%para_env%is_source()) THEN
2065 :
2066 84 : IF (ikp_for_file == 1) THEN
2067 : CALL open_file(TRIM(fname), unit_number=iunit, file_status="REPLACE", &
2068 7 : file_action="WRITE")
2069 : ELSE
2070 : CALL open_file(TRIM(fname), unit_number=iunit, file_status="OLD", &
2071 77 : file_action="WRITE", file_position="APPEND")
2072 : END IF
2073 :
2074 84 : WRITE (iunit, "(A)") " "
2075 84 : WRITE (iunit, "(A10,I7,A25,3F10.4)") "kpoint: ", ikp_for_file, "coordinate: ", &
2076 420 : bs_env%kpoints_DOS%xkp(:, ikp)
2077 84 : WRITE (iunit, "(A)") " "
2078 :
2079 84 : IF (PRESENT(eigenval_spinor_G0W0)) THEN
2080 : ! SCF+SOC and G0W0+SOC eigenvalues
2081 84 : WRITE (iunit, "(A5,A12,2A22)") "n", "k", "ϵ_nk^DFT+SOC (eV)", "ϵ_nk^G0W0+SOC (eV)"
2082 : ELSE
2083 : ! SCF+SOC eigenvalues only
2084 0 : WRITE (iunit, "(A5,A12,A22)") "n", "k", "ϵ_nk^DFT+SOC (eV)"
2085 : END IF
2086 :
2087 84 : n_occ_spinor = bs_env%n_occ(1) + bs_env%n_occ(bs_env%n_spin)
2088 :
2089 2076 : DO i_mo = 1, SIZE(eigenval_spinor)
2090 1992 : IF (i_mo <= n_occ_spinor) occ_vir = 'occ'
2091 1992 : IF (i_mo > n_occ_spinor) occ_vir = 'vir'
2092 2076 : IF (PRESENT(eigenval_spinor_G0W0)) THEN
2093 : ! SCF+SOC and G0W0+SOC eigenvalues
2094 1992 : WRITE (iunit, "(I5,3A,I5,4F16.3,2F17.3)") i_mo, ' (', occ_vir, ') ', &
2095 3984 : ikp_for_file, eigenval_spinor(i_mo)*evolt, eigenval_spinor_G0W0(i_mo)*evolt
2096 : ELSE
2097 : ! SCF+SOC eigenvalues only
2098 0 : WRITE (iunit, "(I5,3A,I5,4F16.3,F17.3)") i_mo, ' (', occ_vir, ') ', &
2099 0 : ikp_for_file, eigenval_spinor(i_mo)*evolt
2100 : END IF
2101 : END DO
2102 :
2103 84 : CALL close_file(iunit)
2104 :
2105 : END IF
2106 :
2107 168 : CALL timestop(handle)
2108 :
2109 168 : END SUBROUTINE write_SOC_eigenvalues
2110 :
2111 : ! **************************************************************************************************
2112 : !> \brief ...
2113 : !> \param int_number ...
2114 : !> \return ...
2115 : ! **************************************************************************************************
2116 0 : PURE FUNCTION count_digits(int_number)
2117 :
2118 : INTEGER, INTENT(IN) :: int_number
2119 : INTEGER :: count_digits
2120 :
2121 : INTEGER :: digitCount, tempInt
2122 :
2123 0 : digitCount = 0
2124 :
2125 0 : tempInt = int_number
2126 :
2127 0 : DO WHILE (tempInt /= 0)
2128 0 : tempInt = tempInt/10
2129 0 : digitCount = digitCount + 1
2130 : END DO
2131 :
2132 0 : count_digits = digitCount
2133 :
2134 0 : END FUNCTION count_digits
2135 :
2136 : ! **************************************************************************************************
2137 : !> \brief ...
2138 : !> \param band_edges ...
2139 : !> \param scf_gw_soc ...
2140 : !> \param bs_env ...
2141 : ! **************************************************************************************************
2142 156 : SUBROUTINE write_band_edges(band_edges, scf_gw_soc, bs_env)
2143 :
2144 : TYPE(band_edges_type) :: band_edges
2145 : CHARACTER(LEN=*) :: scf_gw_soc
2146 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2147 :
2148 : CHARACTER(LEN=*), PARAMETER :: routineN = 'write_band_edges'
2149 :
2150 : CHARACTER(LEN=17) :: print_format
2151 : INTEGER :: handle, u
2152 :
2153 156 : CALL timeset(routineN, handle)
2154 :
2155 : ! print format
2156 156 : print_format = "(T2,2A,T61,F20.3)"
2157 :
2158 156 : u = bs_env%unit_nr
2159 156 : IF (u > 0) THEN
2160 78 : WRITE (u, '(T2,A)') ''
2161 78 : WRITE (u, print_format) scf_gw_soc, ' valence band maximum (eV):', band_edges%VBM*evolt
2162 78 : WRITE (u, print_format) scf_gw_soc, ' conduction band minimum (eV):', band_edges%CBM*evolt
2163 78 : WRITE (u, print_format) scf_gw_soc, ' indirect band gap (eV):', band_edges%IDBG*evolt
2164 78 : WRITE (u, print_format) scf_gw_soc, ' direct band gap (eV):', band_edges%DBG*evolt
2165 : END IF
2166 :
2167 156 : CALL timestop(handle)
2168 :
2169 156 : END SUBROUTINE write_band_edges
2170 :
2171 : ! **************************************************************************************************
2172 : !> \brief ...
2173 : !> \param DOS ...
2174 : !> \param PDOS ...
2175 : !> \param bs_env ...
2176 : !> \param qs_env ...
2177 : !> \param scf_gw_soc ...
2178 : !> \param E_min ...
2179 : !> \param E_VBM ...
2180 : ! **************************************************************************************************
2181 40 : SUBROUTINE write_dos_pdos(DOS, PDOS, bs_env, qs_env, scf_gw_soc, E_min, E_VBM)
2182 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: DOS
2183 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: PDOS
2184 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2185 : TYPE(qs_environment_type), POINTER :: qs_env
2186 : CHARACTER(LEN=*) :: scf_gw_soc
2187 : REAL(KIND=dp) :: E_min, E_VBM
2188 :
2189 : CHARACTER(LEN=*), PARAMETER :: routineN = 'write_dos_pdos'
2190 :
2191 : CHARACTER(LEN=3), DIMENSION(100) :: elements
2192 : CHARACTER(LEN=default_string_length) :: atom_name, fname, output_string
2193 : INTEGER :: handle, i_E, i_kind, iatom, iunit, n_A, &
2194 : n_E, nkind
2195 : REAL(KIND=dp) :: energy
2196 40 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2197 :
2198 40 : CALL timeset(routineN, handle)
2199 :
2200 40 : WRITE (fname, "(3A)") "DOS_PDOS_", scf_gw_soc, ".out"
2201 :
2202 40 : n_E = SIZE(PDOS, 1)
2203 40 : nkind = SIZE(PDOS, 2)
2204 40 : CALL get_qs_env(qs_env, particle_set=particle_set)
2205 :
2206 40 : IF (bs_env%para_env%is_source()) THEN
2207 :
2208 20 : CALL open_file(TRIM(fname), unit_number=iunit, file_status="REPLACE", file_action="WRITE")
2209 :
2210 20 : n_A = 2 + nkind
2211 :
2212 76 : DO iatom = 1, bs_env%n_atom
2213 : CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
2214 56 : kind_number=i_kind, name=atom_name)
2215 76 : elements(i_kind) = atom_name(1:3)
2216 : END DO
2217 :
2218 20 : WRITE (output_string, "(A,I1,A)") "(", n_A, "A)"
2219 :
2220 20 : WRITE (iunit, TRIM(output_string)) "Energy-E_F (eV) DOS (1/eV) PDOS (1/eV) ", &
2221 40 : " of atom type ", elements(1:nkind)
2222 :
2223 20 : WRITE (output_string, "(A,I1,A)") "(", n_A, "F13.5)"
2224 :
2225 37446 : DO i_E = 1, n_E
2226 : ! energy is relative to valence band maximum => - E_VBM
2227 37426 : energy = E_min + i_E*bs_env%energy_step_DOS - E_VBM
2228 112298 : WRITE (iunit, TRIM(output_string)) energy*evolt, DOS(i_E)/evolt, PDOS(i_E, :)/evolt
2229 : END DO
2230 :
2231 20 : CALL close_file(iunit)
2232 :
2233 : END IF
2234 :
2235 40 : CALL timestop(handle)
2236 :
2237 40 : END SUBROUTINE write_dos_pdos
2238 :
2239 : ! **************************************************************************************************
2240 : !> \brief ...
2241 : !> \param energy ...
2242 : !> \param broadening ...
2243 : !> \return ...
2244 : ! **************************************************************************************************
2245 31765094 : PURE FUNCTION Gaussian(energy, broadening)
2246 :
2247 : REAL(KIND=dp), INTENT(IN) :: energy, broadening
2248 : REAL(KIND=dp) :: Gaussian
2249 :
2250 31765094 : IF (ABS(energy) < 5*broadening) THEN
2251 49072 : Gaussian = 1.0_dp/broadening/SQRT(twopi)*EXP(-0.5_dp*energy**2/broadening**2)
2252 : ELSE
2253 : Gaussian = 0.0_dp
2254 : END IF
2255 :
2256 31765094 : END FUNCTION Gaussian
2257 :
2258 : ! **************************************************************************************************
2259 : !> \brief ...
2260 : !> \param proj_mo_on_kind ...
2261 : !> \param qs_env ...
2262 : !> \param cfm_mos ...
2263 : !> \param cfm_s ...
2264 : ! **************************************************************************************************
2265 276 : SUBROUTINE compute_proj_mo_on_kind(proj_mo_on_kind, qs_env, cfm_mos, cfm_s)
2266 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_mo_on_kind
2267 : TYPE(qs_environment_type), POINTER :: qs_env
2268 : TYPE(cp_cfm_type) :: cfm_mos, cfm_s
2269 :
2270 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_proj_mo_on_kind'
2271 :
2272 : INTEGER :: handle, i_atom, i_global, i_kind, i_row, &
2273 : j_col, n_ao, n_mo, ncol_local, nkind, &
2274 : nrow_local
2275 276 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_bf, kind_of
2276 276 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
2277 276 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2278 : TYPE(cp_cfm_type) :: cfm_proj, cfm_s_i_kind, cfm_work
2279 : TYPE(cp_fm_type) :: fm_proj_im, fm_proj_re
2280 :
2281 276 : CALL timeset(routineN, handle)
2282 :
2283 276 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, nkind=nkind)
2284 276 : CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
2285 :
2286 : CALL cp_cfm_get_info(matrix=cfm_mos, &
2287 : nrow_global=n_mo, &
2288 : nrow_local=nrow_local, &
2289 : ncol_local=ncol_local, &
2290 : row_indices=row_indices, &
2291 276 : col_indices=col_indices)
2292 :
2293 276 : n_ao = qs_env%bs_env%n_ao
2294 :
2295 828 : ALLOCATE (atom_from_bf(n_ao))
2296 276 : CALL get_atom_index_from_basis_function_index(qs_env, atom_from_bf, n_ao, "ORB")
2297 :
2298 276 : proj_mo_on_kind(:, :) = 0.0_dp
2299 :
2300 276 : CALL cp_cfm_create(cfm_s_i_kind, cfm_s%matrix_struct)
2301 276 : CALL cp_cfm_create(cfm_work, cfm_s%matrix_struct)
2302 276 : CALL cp_cfm_create(cfm_proj, cfm_s%matrix_struct)
2303 276 : CALL cp_fm_create(fm_proj_re, cfm_s%matrix_struct)
2304 276 : CALL cp_fm_create(fm_proj_im, cfm_s%matrix_struct)
2305 :
2306 776 : DO i_kind = 1, nkind
2307 :
2308 500 : CALL cp_cfm_to_cfm(cfm_s, cfm_s_i_kind)
2309 :
2310 : ! set entries in overlap matrix to zero which do not belong to atoms of i_kind
2311 6024 : DO j_col = 1, ncol_local
2312 39852 : DO i_row = 1, nrow_local
2313 :
2314 33828 : i_global = row_indices(i_row)
2315 :
2316 33828 : IF (i_global <= n_ao) THEN
2317 33828 : i_atom = atom_from_bf(i_global)
2318 0 : ELSE IF (i_global <= 2*n_ao) THEN
2319 0 : i_atom = atom_from_bf(i_global - n_ao)
2320 : ELSE
2321 0 : CPABORT("Wrong indices.")
2322 : END IF
2323 :
2324 39352 : IF (i_kind /= kind_of(i_atom)) THEN
2325 16256 : cfm_s_i_kind%local_data(i_row, j_col) = z_zero
2326 : END IF
2327 :
2328 : END DO
2329 : END DO
2330 :
2331 : CALL parallel_gemm('N', 'N', n_mo, n_mo, n_mo, z_one, &
2332 500 : cfm_s_i_kind, cfm_mos, z_zero, cfm_work)
2333 : CALL parallel_gemm('C', 'N', n_mo, n_mo, n_mo, z_one, &
2334 500 : cfm_mos, cfm_work, z_zero, cfm_proj)
2335 :
2336 500 : CALL cp_cfm_to_fm(cfm_proj, fm_proj_re, fm_proj_im)
2337 :
2338 500 : CALL cp_fm_get_diag(fm_proj_im, proj_mo_on_kind(:, i_kind))
2339 776 : CALL cp_fm_get_diag(fm_proj_re, proj_mo_on_kind(:, i_kind))
2340 :
2341 : END DO ! i_kind
2342 :
2343 276 : CALL cp_cfm_release(cfm_s_i_kind)
2344 276 : CALL cp_cfm_release(cfm_work)
2345 276 : CALL cp_cfm_release(cfm_proj)
2346 276 : CALL cp_fm_release(fm_proj_re)
2347 276 : CALL cp_fm_release(fm_proj_im)
2348 :
2349 276 : CALL timestop(handle)
2350 :
2351 1104 : END SUBROUTINE compute_proj_mo_on_kind
2352 :
2353 : ! **************************************************************************************************
2354 : !> \brief ...
2355 : !> \param cfm_spinor_ikp ...
2356 : !> \param cfm_spinor_Gamma ...
2357 : !> \param fm_struct_non_spinor ...
2358 : !> \param ikp ...
2359 : !> \param qs_env ...
2360 : !> \param kpoints ...
2361 : !> \param basis_type ...
2362 : ! **************************************************************************************************
2363 120 : SUBROUTINE cfm_ikp_from_cfm_spinor_Gamma(cfm_spinor_ikp, cfm_spinor_Gamma, fm_struct_non_spinor, &
2364 : ikp, qs_env, kpoints, basis_type)
2365 : TYPE(cp_cfm_type) :: cfm_spinor_ikp, cfm_spinor_Gamma
2366 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_non_spinor
2367 : INTEGER :: ikp
2368 : TYPE(qs_environment_type), POINTER :: qs_env
2369 : TYPE(kpoint_type), POINTER :: kpoints
2370 : CHARACTER(LEN=*) :: basis_type
2371 :
2372 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cfm_ikp_from_cfm_spinor_Gamma'
2373 :
2374 : INTEGER :: handle, i_block, i_offset, j_block, &
2375 : j_offset, n_ao
2376 : TYPE(cp_cfm_type) :: cfm_non_spinor_Gamma, cfm_non_spinor_ikp
2377 : TYPE(cp_fm_type) :: fm_non_spinor_Gamma_im, &
2378 : fm_non_spinor_Gamma_re
2379 :
2380 20 : CALL timeset(routineN, handle)
2381 :
2382 20 : CALL cp_cfm_create(cfm_non_spinor_Gamma, fm_struct_non_spinor)
2383 20 : CALL cp_cfm_create(cfm_non_spinor_ikp, fm_struct_non_spinor)
2384 20 : CALL cp_fm_create(fm_non_spinor_Gamma_re, fm_struct_non_spinor)
2385 20 : CALL cp_fm_create(fm_non_spinor_Gamma_im, fm_struct_non_spinor)
2386 :
2387 20 : CALL cp_cfm_get_info(cfm_non_spinor_Gamma, nrow_global=n_ao)
2388 :
2389 20 : CALL cp_cfm_set_all(cfm_spinor_ikp, z_zero)
2390 :
2391 60 : DO i_block = 0, 1
2392 140 : DO j_block = 0, 1
2393 80 : i_offset = i_block*n_ao + 1
2394 80 : j_offset = j_block*n_ao + 1
2395 80 : CALL get_cfm_submat(cfm_non_spinor_Gamma, cfm_spinor_Gamma, i_offset, j_offset)
2396 80 : CALL cp_cfm_to_fm(cfm_non_spinor_Gamma, fm_non_spinor_Gamma_re, fm_non_spinor_Gamma_im)
2397 :
2398 : ! transform real part of Gamma-point matrix to ikp
2399 : CALL cfm_ikp_from_fm_Gamma(cfm_non_spinor_ikp, fm_non_spinor_Gamma_re, &
2400 80 : ikp, qs_env, kpoints, basis_type)
2401 80 : CALL add_cfm_submat(cfm_spinor_ikp, cfm_non_spinor_ikp, i_offset, j_offset)
2402 :
2403 : ! transform imag part of Gamma-point matrix to ikp
2404 : CALL cfm_ikp_from_fm_Gamma(cfm_non_spinor_ikp, fm_non_spinor_Gamma_im, &
2405 80 : ikp, qs_env, kpoints, basis_type)
2406 120 : CALL add_cfm_submat(cfm_spinor_ikp, cfm_non_spinor_ikp, i_offset, j_offset, gaussi)
2407 :
2408 : END DO
2409 : END DO
2410 :
2411 20 : CALL cp_cfm_release(cfm_non_spinor_Gamma)
2412 20 : CALL cp_cfm_release(cfm_non_spinor_ikp)
2413 20 : CALL cp_fm_release(fm_non_spinor_Gamma_re)
2414 20 : CALL cp_fm_release(fm_non_spinor_Gamma_im)
2415 :
2416 20 : CALL timestop(handle)
2417 :
2418 20 : END SUBROUTINE cfm_ikp_from_cfm_spinor_Gamma
2419 :
2420 : ! **************************************************************************************************
2421 : !> \brief ...
2422 : !> \param cfm_ikp ...
2423 : !> \param fm_Gamma ...
2424 : !> \param ikp ...
2425 : !> \param qs_env ...
2426 : !> \param kpoints ...
2427 : !> \param basis_type ...
2428 : ! **************************************************************************************************
2429 3330 : SUBROUTINE cfm_ikp_from_fm_Gamma(cfm_ikp, fm_Gamma, ikp, qs_env, kpoints, basis_type)
2430 : TYPE(cp_cfm_type) :: cfm_ikp
2431 : TYPE(cp_fm_type) :: fm_Gamma
2432 : INTEGER :: ikp
2433 : TYPE(qs_environment_type), POINTER :: qs_env
2434 : TYPE(kpoint_type), POINTER :: kpoints
2435 : CHARACTER(LEN=*) :: basis_type
2436 :
2437 : CHARACTER(LEN=*), PARAMETER :: routineN = 'cfm_ikp_from_fm_Gamma'
2438 :
2439 : INTEGER :: col_global, handle, i_atom, i_atom_old, i_cell, i_mic_cell, i_row, j_atom, &
2440 : j_atom_old, j_cell, j_col, n_bf, ncol_local, nrow_local, num_cells, row_global
2441 3330 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_bf
2442 3330 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
2443 3330 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
2444 : LOGICAL :: i_cell_is_the_minimum_image_cell
2445 : REAL(KIND=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
2446 : REAL(KIND=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
2447 : rab_cell_j
2448 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
2449 : TYPE(cell_type), POINTER :: cell
2450 3330 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2451 :
2452 3330 : CALL timeset(routineN, handle)
2453 :
2454 3330 : IF (.NOT. ASSOCIATED(cfm_ikp%local_data)) THEN
2455 1710 : CALL cp_cfm_create(cfm_ikp, fm_Gamma%matrix_struct)
2456 : END IF
2457 3330 : CALL cp_cfm_set_all(cfm_ikp, z_zero)
2458 :
2459 : CALL cp_fm_get_info(matrix=fm_Gamma, &
2460 : nrow_local=nrow_local, &
2461 : ncol_local=ncol_local, &
2462 : row_indices=row_indices, &
2463 3330 : col_indices=col_indices)
2464 :
2465 : ! get number of basis functions (bf) for different basis sets
2466 3330 : IF (basis_type == "ORB") THEN
2467 1790 : n_bf = qs_env%bs_env%n_ao
2468 1540 : ELSE IF (basis_type == "RI_AUX") THEN
2469 1540 : n_bf = qs_env%bs_env%n_RI
2470 : ELSE
2471 0 : CPABORT("Only ORB and RI_AUX basis implemented.")
2472 : END IF
2473 :
2474 9990 : ALLOCATE (atom_from_bf(n_bf))
2475 3330 : CALL get_atom_index_from_basis_function_index(qs_env, atom_from_bf, n_bf, basis_type)
2476 :
2477 3330 : NULLIFY (cell, particle_set)
2478 3330 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
2479 3330 : CALL get_cell(cell=cell, h=hmat)
2480 :
2481 3330 : index_to_cell => kpoints%index_to_cell
2482 :
2483 3330 : num_cells = SIZE(index_to_cell, 2)
2484 3330 : i_atom_old = 0
2485 3330 : j_atom_old = 0
2486 :
2487 29568 : DO j_col = 1, ncol_local
2488 185327 : DO i_row = 1, nrow_local
2489 :
2490 155759 : row_global = row_indices(i_row)
2491 155759 : col_global = col_indices(j_col)
2492 :
2493 155759 : i_atom = atom_from_bf(row_global)
2494 155759 : j_atom = atom_from_bf(col_global)
2495 :
2496 : ! we only need to check for new MIC cell for new i_atom-j_atom pair
2497 155759 : IF (i_atom /= i_atom_old .OR. j_atom /= j_atom_old) THEN
2498 458792 : DO i_cell = 1, num_cells
2499 :
2500 : ! only check nearest neigbors
2501 1275504 : IF (ANY(ABS(index_to_cell(1:3, i_cell)) > 1)) CYCLE
2502 :
2503 3647744 : cell_vector(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, i_cell), dp))
2504 :
2505 : rab_cell_i(1:3) = pbc(particle_set(i_atom)%r(1:3), cell) - &
2506 911936 : (pbc(particle_set(j_atom)%r(1:3), cell) + cell_vector(1:3))
2507 227984 : abs_rab_cell_i = SQRT(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
2508 :
2509 : ! minimum image convention
2510 227984 : i_cell_is_the_minimum_image_cell = .TRUE.
2511 3497896 : DO j_cell = 1, num_cells
2512 52318592 : cell_vector_j(1:3) = MATMUL(hmat, REAL(index_to_cell(1:3, j_cell), dp))
2513 : rab_cell_j(1:3) = pbc(particle_set(i_atom)%r(1:3), cell) - &
2514 13079648 : (pbc(particle_set(j_atom)%r(1:3), cell) + cell_vector_j(1:3))
2515 3269912 : abs_rab_cell_j = SQRT(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
2516 :
2517 3497896 : IF (abs_rab_cell_i > abs_rab_cell_j + 1.0E-6_dp) THEN
2518 676826 : i_cell_is_the_minimum_image_cell = .FALSE.
2519 : END IF
2520 : END DO
2521 :
2522 275120 : IF (i_cell_is_the_minimum_image_cell) THEN
2523 47136 : i_mic_cell = i_cell
2524 : END IF
2525 :
2526 : END DO ! i_cell
2527 : END IF
2528 :
2529 : arg = REAL(index_to_cell(1, i_mic_cell), dp)*kpoints%xkp(1, ikp) + &
2530 : REAL(index_to_cell(2, i_mic_cell), dp)*kpoints%xkp(2, ikp) + &
2531 155759 : REAL(index_to_cell(3, i_mic_cell), dp)*kpoints%xkp(3, ikp)
2532 :
2533 : cfm_ikp%local_data(i_row, j_col) = COS(twopi*arg)*fm_Gamma%local_data(i_row, j_col)*z_one + &
2534 155759 : SIN(twopi*arg)*fm_Gamma%local_data(i_row, j_col)*gaussi
2535 :
2536 155759 : j_atom_old = j_atom
2537 181997 : i_atom_old = i_atom
2538 :
2539 : END DO ! j_col
2540 : END DO ! i_row
2541 :
2542 3330 : CALL timestop(handle)
2543 :
2544 9990 : END SUBROUTINE cfm_ikp_from_fm_Gamma
2545 :
2546 : ! **************************************************************************************************
2547 : !> \brief ...
2548 : !> \param bs_env ...
2549 : !> \param qs_env ...
2550 : !> \param fm_W_MIC_freq_j ...
2551 : !> \param cfm_W_ikp_freq_j ...
2552 : !> \param ikp ...
2553 : !> \param kpoints ...
2554 : !> \param basis_type ...
2555 : !> \param wkp_ext ...
2556 : ! **************************************************************************************************
2557 1604 : SUBROUTINE MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, &
2558 : cfm_W_ikp_freq_j, ikp, kpoints, basis_type, wkp_ext)
2559 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2560 : TYPE(qs_environment_type), POINTER :: qs_env
2561 : TYPE(cp_fm_type) :: fm_W_MIC_freq_j
2562 : TYPE(cp_cfm_type) :: cfm_W_ikp_freq_j
2563 : INTEGER, INTENT(IN) :: ikp
2564 : TYPE(kpoint_type), POINTER :: kpoints
2565 : CHARACTER(LEN=*) :: basis_type
2566 : REAL(KIND=dp), OPTIONAL :: wkp_ext
2567 :
2568 : CHARACTER(LEN=*), PARAMETER :: routineN = 'MIC_contribution_from_ikp'
2569 :
2570 : INTEGER :: handle, i_bf, iatom, iatom_old, irow, &
2571 : j_bf, jatom, jatom_old, jcol, n_bf, &
2572 : ncol_local, nrow_local, num_cells
2573 1604 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_bf_index
2574 1604 : INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
2575 1604 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
2576 : REAL(KIND=dp) :: contribution, weight_im, weight_re, &
2577 : wkp_of_ikp
2578 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
2579 1604 : REAL(KIND=dp), DIMENSION(:), POINTER :: wkp
2580 1604 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
2581 : TYPE(cell_type), POINTER :: cell
2582 1604 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2583 :
2584 1604 : CALL timeset(routineN, handle)
2585 :
2586 : ! get number of basis functions (bf) for different basis sets
2587 1604 : IF (basis_type == "ORB") THEN
2588 32 : n_bf = qs_env%bs_env%n_ao
2589 1572 : ELSE IF (basis_type == "RI_AUX") THEN
2590 1572 : n_bf = qs_env%bs_env%n_RI
2591 : ELSE
2592 0 : CPABORT("Only ORB and RI_AUX basis implemented.")
2593 : END IF
2594 :
2595 4812 : ALLOCATE (atom_from_bf_index(n_bf))
2596 1604 : CALL get_atom_index_from_basis_function_index(qs_env, atom_from_bf_index, n_bf, basis_type)
2597 :
2598 1604 : NULLIFY (cell, particle_set)
2599 1604 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
2600 1604 : CALL get_cell(cell=cell, h=hmat)
2601 :
2602 : CALL cp_cfm_get_info(matrix=cfm_W_ikp_freq_j, &
2603 : nrow_local=nrow_local, &
2604 : ncol_local=ncol_local, &
2605 : row_indices=row_indices, &
2606 1604 : col_indices=col_indices)
2607 :
2608 1604 : CALL get_kpoint_info(kpoints, xkp=xkp, wkp=wkp)
2609 1604 : index_to_cell => kpoints%index_to_cell
2610 1604 : num_cells = SIZE(index_to_cell, 2)
2611 :
2612 1604 : iatom_old = 0
2613 1604 : jatom_old = 0
2614 :
2615 15024 : DO jcol = 1, ncol_local
2616 94038 : DO irow = 1, nrow_local
2617 :
2618 79014 : i_bf = row_indices(irow)
2619 79014 : j_bf = col_indices(jcol)
2620 :
2621 79014 : iatom = atom_from_bf_index(i_bf)
2622 79014 : jatom = atom_from_bf_index(j_bf)
2623 :
2624 79014 : IF (PRESENT(wkp_ext)) THEN
2625 3496 : wkp_of_ikp = wkp_ext
2626 : ELSE
2627 81070 : SELECT CASE (bs_env%l_RI(i_bf) + bs_env%l_RI(j_bf))
2628 : CASE (0)
2629 : ! both RI functions are s-functions, k-extrapolation for 2D and 3D
2630 5552 : wkp_of_ikp = wkp(ikp)
2631 : CASE (1)
2632 : ! one function is an s-function, the other a p-function, k-extrapolation for 3D
2633 17832 : wkp_of_ikp = bs_env%wkp_s_p(ikp)
2634 : CASE DEFAULT
2635 : ! for any other matrix element of W, there is no need for extrapolation
2636 75518 : wkp_of_ikp = bs_env%wkp_no_extra(ikp)
2637 : END SELECT
2638 : END IF
2639 :
2640 79014 : IF (iatom /= iatom_old .OR. jatom /= jatom_old) THEN
2641 :
2642 : CALL compute_weight_re_im(weight_re, weight_im, &
2643 : num_cells, iatom, jatom, xkp(1:3, ikp), wkp_of_ikp, &
2644 23592 : cell, index_to_cell, hmat, particle_set)
2645 :
2646 23592 : iatom_old = iatom
2647 23592 : jatom_old = jatom
2648 :
2649 : END IF
2650 :
2651 : contribution = weight_re*REAL(cfm_W_ikp_freq_j%local_data(irow, jcol)) + &
2652 79014 : weight_im*AIMAG(cfm_W_ikp_freq_j%local_data(irow, jcol))
2653 :
2654 : fm_W_MIC_freq_j%local_data(irow, jcol) = fm_W_MIC_freq_j%local_data(irow, jcol) &
2655 92434 : + contribution
2656 :
2657 : END DO
2658 : END DO
2659 :
2660 1604 : CALL timestop(handle)
2661 :
2662 4812 : END SUBROUTINE MIC_contribution_from_ikp
2663 :
2664 : ! **************************************************************************************************
2665 : !> \brief ...
2666 : !> \param xkp ...
2667 : !> \param ikp_start ...
2668 : !> \param ikp_end ...
2669 : !> \param grid ...
2670 : ! **************************************************************************************************
2671 54 : SUBROUTINE compute_xkp(xkp, ikp_start, ikp_end, grid)
2672 :
2673 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
2674 : INTEGER :: ikp_start, ikp_end
2675 : INTEGER, DIMENSION(3) :: grid
2676 :
2677 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_xkp'
2678 :
2679 : INTEGER :: handle, i, ix, iy, iz
2680 :
2681 54 : CALL timeset(routineN, handle)
2682 :
2683 54 : i = ikp_start
2684 136 : DO ix = 1, grid(1)
2685 362 : DO iy = 1, grid(2)
2686 688 : DO iz = 1, grid(3)
2687 :
2688 380 : IF (i > ikp_end) CYCLE
2689 :
2690 362 : xkp(1, i) = REAL(2*ix - grid(1) - 1, KIND=dp)/(2._dp*REAL(grid(1), KIND=dp))
2691 362 : xkp(2, i) = REAL(2*iy - grid(2) - 1, KIND=dp)/(2._dp*REAL(grid(2), KIND=dp))
2692 362 : xkp(3, i) = REAL(2*iz - grid(3) - 1, KIND=dp)/(2._dp*REAL(grid(3), KIND=dp))
2693 606 : i = i + 1
2694 :
2695 : END DO
2696 : END DO
2697 : END DO
2698 :
2699 54 : CALL timestop(handle)
2700 :
2701 54 : END SUBROUTINE compute_xkp
2702 :
2703 : ! **************************************************************************************************
2704 : !> \brief ...
2705 : !> \param kpoints ...
2706 : !> \param qs_env ...
2707 : ! **************************************************************************************************
2708 68 : SUBROUTINE kpoint_init_cell_index_simple(kpoints, qs_env)
2709 :
2710 : TYPE(kpoint_type), POINTER :: kpoints
2711 : TYPE(qs_environment_type), POINTER :: qs_env
2712 :
2713 : CHARACTER(LEN=*), PARAMETER :: routineN = 'kpoint_init_cell_index_simple'
2714 :
2715 : INTEGER :: handle, nimages
2716 : TYPE(mp_para_env_type), POINTER :: para_env
2717 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2718 34 : POINTER :: sab_orb
2719 :
2720 34 : CALL timeset(routineN, handle)
2721 :
2722 34 : NULLIFY (para_env, sab_orb)
2723 34 : CALL get_qs_env(qs_env=qs_env, para_env=para_env, sab_orb=sab_orb)
2724 34 : CALL kpoint_init_cell_index(kpoints, sab_orb, para_env, nimages)
2725 :
2726 34 : CALL timestop(handle)
2727 :
2728 34 : END SUBROUTINE kpoint_init_cell_index_simple
2729 :
2730 : ! **************************************************************************************************
2731 : !> \brief ...
2732 : !> \param qs_env ...
2733 : !> \param bs_env ...
2734 : ! **************************************************************************************************
2735 14 : SUBROUTINE soc(qs_env, bs_env)
2736 : TYPE(qs_environment_type), POINTER :: qs_env
2737 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2738 :
2739 : CHARACTER(LEN=*), PARAMETER :: routineN = 'soc'
2740 :
2741 : INTEGER :: handle
2742 :
2743 14 : CALL timeset(routineN, handle)
2744 :
2745 : ! V^SOC_µν^(α),R = ħ/2 < ϕ_µ cell O | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν cell R>, α = x,y,z
2746 : ! see Hartwigsen, Goedecker, Hutter, Eq.(18), (19) (doi.org/10.1103/PhysRevB.58.3641)
2747 14 : CALL V_SOC_xyz_from_pseudopotential(qs_env, bs_env%mat_V_SOC_xyz)
2748 :
2749 : ! Calculate H^SOC_µν,σσ'(k) = sum_α V^SOC_µν^(α)(k)*Pauli-matrix^(α)_σσ'
2750 : ! see Hartwigsen, Goedecker, Hutter, Eq.(18) (doi.org/10.1103/PhysRevB.58.3641)
2751 20 : SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
2752 : CASE (large_cell_Gamma, large_cell_Gamma_ri_rs, non_periodic_ri_rs)
2753 :
2754 : ! H^SOC_µν,σσ' = sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ'
2755 6 : CALL H_KS_spinor_Gamma(bs_env)
2756 :
2757 : CASE (small_cell_full_kp)
2758 :
2759 : ! V^SOC_µν^(α),R -> V^SOC_µν^(α)(k); then calculate spinor H^SOC_µν,σσ'(k) (see above)
2760 14 : CALL H_KS_spinor_kp(qs_env, bs_env)
2761 :
2762 : END SELECT
2763 :
2764 14 : CALL timestop(handle)
2765 :
2766 14 : END SUBROUTINE soc
2767 :
2768 : ! **************************************************************************************************
2769 : !> \brief ...
2770 : !> \param bs_env ...
2771 : ! **************************************************************************************************
2772 6 : SUBROUTINE H_KS_spinor_Gamma(bs_env)
2773 :
2774 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2775 :
2776 : CHARACTER(LEN=*), PARAMETER :: routineN = 'H_KS_spinor_Gamma'
2777 :
2778 : INTEGER :: handle, nao, s
2779 : TYPE(cp_fm_struct_type), POINTER :: str
2780 :
2781 6 : CALL timeset(routineN, handle)
2782 :
2783 6 : CALL cp_fm_get_info(bs_env%fm_ks_Gamma(1), nrow_global=nao)
2784 :
2785 12 : ALLOCATE (bs_env%cfm_SOC_spinor_ao(1))
2786 6 : CALL create_cfm_double(bs_env%cfm_SOC_spinor_ao(1), fm_orig=bs_env%fm_ks_Gamma(1))
2787 6 : CALL cp_cfm_set_all(bs_env%cfm_SOC_spinor_ao(1), z_zero)
2788 :
2789 6 : str => bs_env%fm_ks_Gamma(1)%matrix_struct
2790 :
2791 6 : s = nao + 1
2792 :
2793 : ! careful: inside add_dbcsr_submat, mat_V_SOC_xyz is multiplied by i because the real matrix
2794 : ! mat_V_SOC_xyz is antisymmetric as V_SOC matrix is purely imaginary and Hermitian
2795 : CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(1, 1)%matrix, &
2796 6 : str, s, 1, z_one, .TRUE.)
2797 : CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(2, 1)%matrix, &
2798 6 : str, s, 1, gaussi, .TRUE.)
2799 : CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(3, 1)%matrix, &
2800 6 : str, 1, 1, z_one, .FALSE.)
2801 : CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(3, 1)%matrix, &
2802 6 : str, s, s, -z_one, .FALSE.)
2803 :
2804 6 : CALL timestop(handle)
2805 :
2806 6 : END SUBROUTINE H_KS_spinor_Gamma
2807 :
2808 : ! **************************************************************************************************
2809 : !> \brief ...
2810 : !> \param qs_env ...
2811 : !> \param bs_env ...
2812 : ! **************************************************************************************************
2813 16 : SUBROUTINE H_KS_spinor_kp(qs_env, bs_env)
2814 : TYPE(qs_environment_type), POINTER :: qs_env
2815 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2816 :
2817 : CHARACTER(LEN=*), PARAMETER :: routineN = 'H_KS_spinor_kp'
2818 :
2819 : INTEGER :: handle, i_dim, ikp, n_spin, &
2820 : nkp_bs_and_DOS, s
2821 8 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_scf
2822 : REAL(KIND=dp), DIMENSION(3) :: xkp
2823 : TYPE(cp_cfm_type) :: cfm_V_SOC_xyz_ikp
2824 : TYPE(cp_fm_struct_type), POINTER :: str
2825 : TYPE(kpoint_type), POINTER :: kpoints_scf
2826 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2827 8 : POINTER :: sab_nl
2828 :
2829 8 : CALL timeset(routineN, handle)
2830 :
2831 8 : nkp_bs_and_DOS = bs_env%nkp_bs_and_DOS
2832 8 : n_spin = bs_env%n_spin
2833 8 : s = bs_env%n_ao + 1
2834 8 : str => bs_env%cfm_ks_kp(1, 1)%matrix_struct
2835 :
2836 8 : CALL cp_cfm_create(cfm_V_SOC_xyz_ikp, bs_env%cfm_work_mo%matrix_struct)
2837 :
2838 8 : CALL alloc_cfm_double_array_1d(bs_env%cfm_SOC_spinor_ao, bs_env%cfm_ks_kp(1, 1), nkp_bs_and_DOS)
2839 :
2840 8 : CALL get_qs_env(qs_env, kpoints=kpoints_scf)
2841 :
2842 8 : NULLIFY (sab_nl)
2843 8 : CALL get_kpoint_info(kpoints_scf, sab_nl=sab_nl, cell_to_index=cell_to_index_scf)
2844 :
2845 32 : DO i_dim = 1, 3
2846 :
2847 602 : DO ikp = 1, nkp_bs_and_DOS
2848 :
2849 2280 : xkp(1:3) = bs_env%kpoints_DOS%xkp(1:3, ikp)
2850 :
2851 570 : CALL cp_cfm_set_all(cfm_V_SOC_xyz_ikp, z_zero)
2852 :
2853 : CALL rsmat_to_kp(bs_env%mat_V_SOC_xyz, i_dim, xkp, cell_to_index_scf, &
2854 570 : sab_nl, bs_env, cfm_V_SOC_xyz_ikp, imag_rs_mat=.TRUE.)
2855 :
2856 : ! multiply V_SOC with i because bs_env%mat_V_SOC_xyz stores imag. part (real part = 0)
2857 570 : CALL cp_cfm_scale(gaussi, cfm_V_SOC_xyz_ikp)
2858 :
2859 24 : SELECT CASE (i_dim)
2860 : CASE (1)
2861 : ! add V^SOC_x * σ_x for σ_x = ( (0,1) (1,0) )
2862 190 : CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_V_SOC_xyz_ikp, 1, s)
2863 190 : CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_V_SOC_xyz_ikp, s, 1)
2864 : CASE (2)
2865 : ! add V^SOC_y * σ_y for σ_y = ( (0,-i) (i,0) )
2866 190 : CALL cp_cfm_scale(gaussi, cfm_V_SOC_xyz_ikp)
2867 190 : CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_V_SOC_xyz_ikp, 1, s)
2868 190 : CALL cp_cfm_scale(-z_one, cfm_V_SOC_xyz_ikp)
2869 190 : CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_V_SOC_xyz_ikp, s, 1)
2870 : CASE (3)
2871 : ! add V^SOC_z * σ_z for σ_z = ( (1,0) (0,1) )
2872 190 : CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_V_SOC_xyz_ikp, 1, 1)
2873 190 : CALL cp_cfm_scale(-z_one, cfm_V_SOC_xyz_ikp)
2874 760 : CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_V_SOC_xyz_ikp, s, s)
2875 : END SELECT
2876 :
2877 : END DO
2878 :
2879 : END DO ! ikp
2880 :
2881 8 : CALL cp_cfm_release(cfm_V_SOC_xyz_ikp)
2882 :
2883 8 : CALL timestop(handle)
2884 :
2885 8 : END SUBROUTINE H_KS_spinor_kp
2886 :
2887 : ! **************************************************************************************************
2888 : !> \brief ...
2889 : !> \param cfm_array ...
2890 : !> \param cfm_template ...
2891 : !> \param n ...
2892 : ! **************************************************************************************************
2893 8 : SUBROUTINE alloc_cfm_double_array_1d(cfm_array, cfm_template, n)
2894 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_array
2895 : TYPE(cp_cfm_type) :: cfm_template
2896 : INTEGER :: n
2897 :
2898 : CHARACTER(LEN=*), PARAMETER :: routineN = 'alloc_cfm_double_array_1d'
2899 :
2900 : INTEGER :: handle, i
2901 :
2902 8 : CALL timeset(routineN, handle)
2903 :
2904 214 : ALLOCATE (cfm_array(n))
2905 198 : DO i = 1, n
2906 190 : CALL create_cfm_double(cfm_array(i), cfm_orig=cfm_template)
2907 198 : CALL cp_cfm_set_all(cfm_array(i), z_zero)
2908 : END DO
2909 :
2910 8 : CALL timestop(handle)
2911 :
2912 8 : END SUBROUTINE alloc_cfm_double_array_1d
2913 :
2914 : ! **************************************************************************************************
2915 : !> \brief ...
2916 : !> \param bs_env ...
2917 : ! **************************************************************************************************
2918 42 : SUBROUTINE get_all_VBM_CBM_bandgaps(bs_env)
2919 :
2920 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2921 :
2922 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_all_VBM_CBM_bandgaps'
2923 :
2924 : INTEGER :: handle
2925 :
2926 42 : CALL timeset(routineN, handle)
2927 :
2928 42 : CALL get_VBM_CBM_bandgaps(bs_env%band_edges_scf, bs_env%eigenval_scf, bs_env)
2929 42 : CALL get_VBM_CBM_bandgaps(bs_env%band_edges_G0W0, bs_env%eigenval_G0W0, bs_env)
2930 42 : CALL get_VBM_CBM_bandgaps(bs_env%band_edges_HF, bs_env%eigenval_HF, bs_env)
2931 :
2932 42 : CALL timestop(handle)
2933 :
2934 42 : END SUBROUTINE get_all_VBM_CBM_bandgaps
2935 :
2936 : ! **************************************************************************************************
2937 : !> \brief ...
2938 : !> \param band_edges ...
2939 : !> \param ev ...
2940 : !> \param bs_env ...
2941 : ! **************************************************************************************************
2942 136 : SUBROUTINE get_VBM_CBM_bandgaps(band_edges, ev, bs_env)
2943 : TYPE(band_edges_type) :: band_edges
2944 : REAL(KIND=dp), DIMENSION(:, :, :) :: ev
2945 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2946 :
2947 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_VBM_CBM_bandgaps'
2948 :
2949 : INTEGER :: handle, homo, homo_1, homo_2, ikp, &
2950 : ispin, lumo, lumo_1, lumo_2, n_mo
2951 : REAL(KIND=dp) :: E_DBG_at_ikp
2952 :
2953 136 : CALL timeset(routineN, handle)
2954 :
2955 136 : n_mo = bs_env%n_ao
2956 :
2957 136 : band_edges%DBG = 1000.0_dp
2958 :
2959 254 : SELECT CASE (bs_env%n_spin)
2960 : CASE (1)
2961 118 : homo = bs_env%n_occ(1)
2962 118 : lumo = homo + 1
2963 4460 : band_edges%VBM = MAXVAL(ev(1:homo, :, 1))
2964 7446 : band_edges%CBM = MINVAL(ev(homo + 1:n_mo, :, 1))
2965 : CASE (2)
2966 18 : homo_1 = bs_env%n_occ(1)
2967 18 : lumo_1 = homo_1 + 1
2968 18 : homo_2 = bs_env%n_occ(2)
2969 18 : lumo_2 = homo_2 + 1
2970 342 : band_edges%VBM = MAX(MAXVAL(ev(1:homo_1, :, 1)), MAXVAL(ev(1:homo_2, :, 2)))
2971 366 : band_edges%CBM = MIN(MINVAL(ev(homo_1 + 1:n_mo, :, 1)), MINVAL(ev(homo_2 + 1:n_mo, :, 2)))
2972 : CASE DEFAULT
2973 136 : CPABORT("Error with number of spins.")
2974 : END SELECT
2975 :
2976 136 : band_edges%IDBG = band_edges%CBM - band_edges%VBM
2977 :
2978 290 : DO ispin = 1, bs_env%n_spin
2979 :
2980 154 : homo = bs_env%n_occ(ispin)
2981 :
2982 1240 : DO ikp = 1, bs_env%nkp_bs_and_DOS
2983 :
2984 11392 : E_DBG_at_ikp = -MAXVAL(ev(1:homo, ikp, ispin)) + MINVAL(ev(homo + 1:n_mo, ikp, ispin))
2985 :
2986 1104 : IF (E_DBG_at_ikp < band_edges%DBG) band_edges%DBG = E_DBG_at_ikp
2987 :
2988 : END DO
2989 :
2990 : END DO
2991 :
2992 136 : CALL timestop(handle)
2993 :
2994 136 : END SUBROUTINE get_VBM_CBM_bandgaps
2995 :
2996 : END MODULE post_scf_bandstructure_utils
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